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CHEMBRIDGE-ZINC04755229

 MMsINC code: MMs00784743
Type: Neutral
Formula: C13H11NOS2
SMILES:   S1C(=O)/C(/N=C1SC)=C\C=C\c1ccccc1
InChI:   InChI=1/C13H11NOS2/c1-16-13-14-11(12(15)17-13)9-5-8-10-6-3-2-4-7-10/h2-9H,1H3/b8-5+,11-9-

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Potential Energy
Epot(MMFF94)=46.2547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.369 g/mol  logS: -5.21132  SlogP: 3.5761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00532166  Sterimol/B1: 2.37446  Sterimol/B2: 2.37593  Sterimol/B3: 2.5646
  Sterimol/B4: 8.06806  Sterimol/L: 14.3951 
 
 Surface and Volume Properties
  Accessible surface: 486.994  Positive charged surface: 203.051  Negative charged surface: 283.943  Volume: 243.5
  Hydrophobic surface: 330.841  Hydrophilic surface: 156.153
 
 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.