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PUBCHEM-ZINC05132891

 MMsINC code: MMs03207833
Type: Neutral
Formula: C4H8O2S2
SMILES:   S(S(=O)(=O)\C=C\C)C
InChI:   InChI=1/C4H8O2S2/c1-3-4-8(5,6)7-2/h3-4H,1-2H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.14568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.238 g/mol  logS: -1.08544  SlogP: 1.2128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787819  Sterimol/B1: 2.36003  Sterimol/B2: 3.27962  Sterimol/B3: 3.31453
  Sterimol/B4: 4.9005  Sterimol/L: 10.5024 
 
 Surface and Volume Properties
  Accessible surface: 320.423  Positive charged surface: 142.901  Negative charged surface: 177.522  Volume: 128.75
  Hydrophobic surface: 195.457  Hydrophilic surface: 124.966
 
 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.