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PUBCHEM-ZINC05416021

 MMsINC code: MMs03261974
Type: Neutral
Formula: C7H8O2S
SMILES:   [SH](=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5,10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.205 g/mol  logS: -2.61082  SlogP: 0.96532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459095  Sterimol/B1: 2.705  Sterimol/B2: 3.19327  Sterimol/B3: 3.60368
  Sterimol/B4: 3.65281  Sterimol/L: 10.2106 
 
 Surface and Volume Properties
  Accessible surface: 327.575  Positive charged surface: 154.07  Negative charged surface: 173.504  Volume: 139.125
  Hydrophobic surface: 244.98  Hydrophilic surface: 82.595
 
 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.