Compound 156
  CheckMol                        TMF02:r0:m0
MF=C27H29N5O6S MW=551.62
 39 42  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    1.3102   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    0.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    0.7672   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4872   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3220    2.2781   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2748   -2.2190   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3220   -2.2190   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0335   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6322    3.0335   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2630   -3.7063   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3338   -3.7063   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5443   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9424    2.3017   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    4.5443   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472   -4.4499   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3574    5.2998   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.2394    5.2998   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2525    3.0571   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9542    5.2998   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -5.9371   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    4.5679   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.2276    6.8106   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5627    2.3135   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2643    4.5679   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9660    6.8106   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -5.9253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -7.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -5.9253   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    5.3234   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5141    7.5660   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5745    0.8262   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729    3.0689   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5745    5.3234   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2761    7.5660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    6.8342   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2879    0.0944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8847    4.5797   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2879    9.0769   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7 02  0  1  0  0
  5  8 01  0  1  0  0
  6  9 02  0  1  0  0
  6 10 01  0  1  0  0
  7 11 01  0  1  0  0
  8 12 02  0  1  0  0
  9 13 01  0  1  0  0
 10 14  1  0  0  0  0
 10 15 02  0  1  0  0
 11 16 02  0  1  0  0
 13 17 02  0  1  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22 02  0  1  0  0
 18 23 01  0  1  0  0
 19 24 02  0  1  0  0
 19 25 01  0  1  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30 01  0  1  0  0
 23 31 02  0  1  0  0
 24 32  1  0  0  0  0
 24 33 01  0  1  0  0
 25 34 02  0  1  0  0
 26 35  1  0  0  0  0
 30 36 02  0  1  0  0
 32 37  1  0  0  0  0
 33 38 02  0  1  0  0
 35 39  1  0  0  0  0
 12 16 01  0  1  0  0
 15 17 01  0  1  0  0
 31 36 01  0  1  0  0
 34 38 01  0  1  0  0
M  END

2D Structure

Bosentan

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Chemical Name - Bosentan
Mol Weight - 551.622
Smiles - CC(C)(C)c(cc1)ccc1S(Nc1nc(-c2ncccn2)nc(OCCO)c1Oc(cccc1)c1OC)(=O)=O

Property Name	Property Value
Mol Name	Bosentan
Molweight	551.622
Monoisotopic Mass	551.183855
Clogp	3.479
Clogs	-7.481
H Acceptors	11
H Donors	2
Total Surface Area	410.94
Relative Psa	0.3091
Polar Surface Area	154.03
Druglikeness	-0.35379
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.38462
Molecular Flexibility	0.44795
Molecular Complexity	0.898
Fragments	1
Non H Atoms	39
Non Ch Atoms	12
Electronegative Atoms	12
Rotatable Bonds	10
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	24
Sp3 Atoms	12
Symmetric Atoms	7
Amides	1
Aromatic Nitrogens	4
Smiles	CC(C)(C)c(cc1)ccc1S(Nc1nc(-c2ncccn2)nc(OCCO)c1Oc(cccc1)c1OC)(=O)=O
InChIKey	InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
InChI	GJPICJJJRGTNOD-UHFFFAOYSA-N

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1 — Bosentan | 2 — Bosentan