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NCID-ZINC01563334

 MMsINC code: MMs02225134
Type: Neutral
Formula: C12H11NS2
SMILES:   S(NSc1ccccc1)c1ccccc1
InChI:   InChI=1/C12H11NS2/c1-3-7-11(8-4-1)14-13-15-12-9-5-2-6-10-12/h1-10,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.359 g/mol  logS: -5.31387  SlogP: 3.9906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00151413  Sterimol/B1: 2.16817  Sterimol/B2: 2.20197  Sterimol/B3: 2.95762
  Sterimol/B4: 5.24552  Sterimol/L: 15.221 
 
 Surface and Volume Properties
  Accessible surface: 453.151  Positive charged surface: 197.848  Negative charged surface: 255.303  Volume: 222.375
  Hydrophobic surface: 442.794  Hydrophilic surface: 10.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.