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PUBCHEM-ZINC06863403

MMsINC code: MMs03881649

Type: Neutral
Formula: C10H8OS
SMILES:   s1cc(cc1)-c1ccc(O)cc1
InChI:   InChI=1/C10H8OS/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-7,11H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.4381 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: 0.00465228  Sterimol/B1: 2.16111  Sterimol/B2: 2.32141  Sterimol/B3: 2.63352
  Sterimol/B4: 4.98872  Sterimol/L: 11.9142 
 
 Surface and Volume Properties
  Accessible surface: 356.274  Positive charged surface: 153.349  Negative charged surface: 202.925  Volume: 166.5
  Hydrophobic surface: 304.554  Hydrophilic surface: 51.72
 
 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.