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PUBCHEM-ZINC06863830

 MMsINC code: MMs03882047
Type: Neutral
Formula: C10H8OS
SMILES:   s1cc(cc1)-c1ccccc1O
InChI:   InChI=1/C10H8OS/c11-10-4-2-1-3-9(10)8-5-6-12-7-8/h1-7,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2449 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: 0.0790759  Sterimol/B1: 2.44811  Sterimol/B2: 2.82178  Sterimol/B3: 2.87908
  Sterimol/B4: 5.47122  Sterimol/L: 11.3364 
 
 Surface and Volume Properties
  Accessible surface: 360.147  Positive charged surface: 169.623  Negative charged surface: 190.523  Volume: 168.75
  Hydrophobic surface: 320.026  Hydrophilic surface: 40.121
 
 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.