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PUBCHEM-ZINC06863088

 MMsINC code: MMs03881321
Type: Neutral
Formula: C10H8OS
SMILES:   s1cc(cc1)-c1cc(O)ccc1
InChI:   InChI=1/C10H8OS/c11-10-3-1-2-8(6-10)9-4-5-12-7-9/h1-7,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.239 g/mol  logS: -3.10306  SlogP: 3.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00477675  Sterimol/B1: 2.19486  Sterimol/B2: 2.20151  Sterimol/B3: 2.5167
  Sterimol/B4: 5.61032  Sterimol/L: 11.2998 
 
 Surface and Volume Properties
  Accessible surface: 360.605  Positive charged surface: 153.805  Negative charged surface: 206.8  Volume: 168.125
  Hydrophobic surface: 308.447  Hydrophilic surface: 52.158
 
 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.