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CHEMBRIDGE-ZINC04755161

 MMsINC code: MMs00784688
Type: Neutral
Formula: C11H9NOS2
SMILES:   S1C(=O)/C(/N=C1SC)=C\c1ccccc1
InChI:   InChI=1/C11H9NOS2/c1-14-11-12-9(10(13)15-11)7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.331 g/mol  logS: -4.39205  SlogP: 3.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118318  Sterimol/B1: 2.34096  Sterimol/B2: 2.40601  Sterimol/B3: 2.51953
  Sterimol/B4: 8.11627  Sterimol/L: 11.9124 
 
 Surface and Volume Properties
  Accessible surface: 416.391  Positive charged surface: 174.456  Negative charged surface: 241.935  Volume: 209.375
  Hydrophobic surface: 259.841  Hydrophilic surface: 156.55
 
 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.