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ACROSORGANICS-ZINC00388137

 MMsINC code: MMs00006861
Type: Neutral
Formula: C9H6OS
SMILES:   S1C=CC(=O)c2c1cccc2
InChI:   InChI=1/C9H6OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.212 g/mol  logS: -2.53689  SlogP: 2.4887  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.86021e-07  Sterimol/B1: 2.18372  Sterimol/B2: 2.18628  Sterimol/B3: 3.25252
  Sterimol/B4: 4.84396  Sterimol/L: 10.238 
 
 Surface and Volume Properties
  Accessible surface: 322.903  Positive charged surface: 143.965  Negative charged surface: 178.938  Volume: 149.125
  Hydrophobic surface: 245.14  Hydrophilic surface: 77.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.