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PUBCHEM-ZINC06482263

 MMsINC code: MMs03758609
Type: Neutral
Formula: C4H8O2S2
SMILES:   S(SC)CC(OC)=O
InChI:   InChI=1/C4H8O2S2/c1-6-4(5)3-8-7-2/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.238 g/mol  logS: -2.09439  SlogP: 1.1706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0787936  Sterimol/B1: 2.43122  Sterimol/B2: 2.52403  Sterimol/B3: 3.54687
  Sterimol/B4: 4.30745  Sterimol/L: 11.0733 
 
 Surface and Volume Properties
  Accessible surface: 330.678  Positive charged surface: 198.572  Negative charged surface: 132.106  Volume: 134.625
  Hydrophobic surface: 213.983  Hydrophilic surface: 116.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.