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PUBCHEM-ZINC04521631

 MMsINC code: MMs03127867
Type: Neutral
Formula: C7H8O2S2
SMILES:   S(S)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C7H8O2S2/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -3.09987  SlogP: 1.61352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621902  Sterimol/B1: 3.01028  Sterimol/B2: 3.45464  Sterimol/B3: 3.6171
  Sterimol/B4: 3.6184  Sterimol/L: 11.4074 
 
 Surface and Volume Properties
  Accessible surface: 358.853  Positive charged surface: 151.272  Negative charged surface: 207.581  Volume: 158.625
  Hydrophobic surface: 240.555  Hydrophilic surface: 118.298
 
 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.