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PUBCHEM-ZINC02532432

 MMsINC code: MMs02895898
Type: Neutral
Formula: C8H6O2S
SMILES:   s1cccc1C=C(C=O)C=O
InChI:   InChI=1/C8H6O2S/c9-5-7(6-10)4-8-2-1-3-11-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -1.74562  SlogP: 1.5293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023649  Sterimol/B1: 2.21288  Sterimol/B2: 3.00638  Sterimol/B3: 3.23979
  Sterimol/B4: 4.1783  Sterimol/L: 11.1258 
 
 Surface and Volume Properties
  Accessible surface: 330.266  Positive charged surface: 160.709  Negative charged surface: 169.557  Volume: 147.25
  Hydrophobic surface: 218.517  Hydrophilic surface: 111.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.