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PUBCHEM-ZINC05785358

 MMsINC code: MMs03385239
Type: Neutral
Formula: C8H6OS
SMILES:   s1c2cc(O)ccc2cc1
InChI:   InChI=1/C8H6OS/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.201 g/mol  logS: -2.52336  SlogP: 2.6069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00750508  Sterimol/B1: 2.19968  Sterimol/B2: 2.20054  Sterimol/B3: 2.52283
  Sterimol/B4: 5.57901  Sterimol/L: 10.4739 
 
 Surface and Volume Properties
  Accessible surface: 313.54  Positive charged surface: 147.171  Negative charged surface: 160.833  Volume: 136.125
  Hydrophobic surface: 261.43  Hydrophilic surface: 52.11
 
 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.