Compound 85
  CheckMol                        TMF02:r0:m0
MF=C16H20N4O3S MW=348.42
 24 25  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    0.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -1.2903   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5152   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -0.7339   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2785    2.2729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -2.2255   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6280    0.0355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5688    1.5271   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    3.7881   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -2.9713   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.9594   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9420   -0.6984   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.5570    4.5457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -4.4628   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9538   -2.2018   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5451    6.0609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    3.7999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -5.1968   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2430   -5.1968   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3732   -6.6883   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2311   -6.6883   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0829   -7.4223   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6872   -7.4341   -0.0000 C   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  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12 01  0  1  0  0
  8 13 02  0  1  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16 02  0  1  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19 02  0  1  0  0
 15 20 01  0  1  0  0
 19 21 01  0  1  0  0
 20 22 02  0  1  0  0
 21 23 02  0  1  0  0
 21 24  1  0  0  0  0
 13 16 01  0  1  0  0
 22 23 01  0  1  0  0
M  END

2D Structure

Torasemide

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Chemical Name - Torasemide
Mol Weight - 348.426
Smiles - CC(C)NC(NS(c(cncc1)c1Nc1cc(C)ccc1)(=O)=O)=O

Property Name	Property Value
Mol Name	Torasemide
Molweight	348.426
Monoisotopic Mass	348.125611
Clogp	2.2097
Clogs	-3.435
H Acceptors	7
H Donors	3
Total Surface Area	261.77
Relative Psa	0.33224
Polar Surface Area	108.57
Druglikeness	5.0933
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Shape Index	0.54167
Molecular Flexibility	0.53699
Molecular Complexity	0.79217
Fragments	1
Non H Atoms	24
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	5
Symmetric Atoms	2
Amides	2
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	1
Smiles	CC(C)NC(NS(c(cncc1)c1Nc1cc(C)ccc1)(=O)=O)=O
InChIKey	InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
InChI	NGBFQHCMQULJNZ-UHFFFAOYSA-N

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1 — Torasemide | 2 — Torasemide