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PUBCHEM-ZINC06116161

 MMsINC code: MMs03545044
Type: Neutral
Formula: C12H9NOS
SMILES:   S(c1ccc(N=O)cc1)c1ccccc1
InChI:   InChI=1/C12H9NOS/c14-13-10-6-8-12(9-7-10)15-11-4-2-1-3-5-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.276 g/mol  logS: -4.68708  SlogP: 4.2357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124133  Sterimol/B1: 2.74754  Sterimol/B2: 3.50429  Sterimol/B3: 3.89527
  Sterimol/B4: 5.49506  Sterimol/L: 13.1776 
 
 Surface and Volume Properties
  Accessible surface: 410.284  Positive charged surface: 175.026  Negative charged surface: 235.258  Volume: 201.25
  Hydrophobic surface: 367.135  Hydrophilic surface: 43.149
 
 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.