Compound 91
  CheckMol                        TMF02:r0:m0
MF=C16H14F3N3O2S MW=369.37
 25 27  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5097   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -0.7431   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2856   -0.7431   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -2.2174   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6891   -0.1179   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.5712    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.9486   -2.5122   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7035   -1.2148   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8568   -0.7313   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.5594    1.5215   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7153   -3.7978   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2132   -1.2030   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1424    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8450    2.2763   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2502    2.2763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -3.7860   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.9798   -2.4886   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1306    1.5333   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8332    3.7860   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    4.5409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    6.0506   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    6.0624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    7.5603   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    6.0624   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5 02  0  1  0  0
  3  6 01  0  1  0  0
  4  7  1  0  0  0  0
  5  8 01  0  1  0  0
  6  9 01  0  1  0  0
  7 10 02  0  1  0  0
  7 11 01  0  1  0  0
  8 12 01  0  1  0  0
  9 13 01  0  1  0  0
 10 14 01  0  1  0  0
 11 15 02  0  1  0  0
 11 16  1  0  0  0  0
 12 17 02  0  1  0  0
 13 18 02  0  1  0  0
 14 19 02  0  1  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8  9 02  0  2  0  0
 15 19 01  0  1  0  0
 17 18 01  0  1  0  0
M  END

2D Structure

Lansoprazole

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Chemical Name - Lansoprazole
Mol Weight - 369.366
Smiles - Cc(c(CS(c1nc(cccc2)c2[nH]1)=O)ncc1)c1OCC(F)(F)F

Property Name	Property Value
Mol Name	Lansoprazole
Molweight	369.366
Monoisotopic Mass	369.075881
Clogp	2.7087
Clogs	-3.399
H Acceptors	5
H Donors	1
Total Surface Area	256.67
Relative Psa	0.26746
Polar Surface Area	87.08
Druglikeness	-8.6384
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.56
Molecular Flexibility	0.50321
Molecular Complexity	0.8003
Fragments	1
Non H Atoms	25
Non Ch Atoms	9
Electronegative Atoms	9
Stereo Centers	1
Rotatable Bonds	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3 Atoms	6
Symmetric Atoms	2
Aromatic Nitrogens	3
Basic Nitrogens	1
Smiles	Cc(c(CS(c1nc(cccc2)c2[nH]1)=O)ncc1)c1OCC(F)(F)F
InChIKey	InChI=1S/C16H16F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9,25H2,1H3,(H,21,22)
InChI	LGVSLWPVXYGVMH-UHFFFAOYSA-N

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1 — Lansoprazole | 2 — Lansoprazole