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PUBCHEM-ZINC06037199

 MMsINC code: MMs03507224
Type: Neutral
Formula: C6H8OS
SMILES:   s1cccc1C(O)C
InChI:   InChI=1/C6H8OS/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.195 g/mol  logS: -1.28978  SlogP: 1.8969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150932  Sterimol/B1: 2.06397  Sterimol/B2: 3.20953  Sterimol/B3: 3.88984
  Sterimol/B4: 3.99112  Sterimol/L: 9.51188 
 
 Surface and Volume Properties
  Accessible surface: 304.061  Positive charged surface: 162.081  Negative charged surface: 141.98  Volume: 125.75
  Hydrophobic surface: 235.559  Hydrophilic surface: 68.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.