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CHEMBRIDGE-ZINC04755344

 MMsINC code: MMs00784843
Type: Neutral
Formula: C13H13NOS3
SMILES:   S1C(=O)/C(/N=C1SCC)=C\c1ccc(SC)cc1
InChI:   InChI=1/C13H13NOS3/c1-3-17-13-14-11(12(15)18-13)8-9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3/b11-8-

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Potential Energy
Epot(MMFF94)=61.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.451 g/mol  logS: -5.74066  SlogP: 4.1319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204306  Sterimol/B1: 2.18318  Sterimol/B2: 2.38484  Sterimol/B3: 2.68002
  Sterimol/B4: 9.52982  Sterimol/L: 13.9152 
 
 Surface and Volume Properties
  Accessible surface: 495.378  Positive charged surface: 223.82  Negative charged surface: 271.558  Volume: 266.125
  Hydrophobic surface: 285.859  Hydrophilic surface: 209.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.