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PUBCHEM-ZINC05638413

 MMsINC code: MMs03331684
Type: Neutral
Formula: C3H6OS2
SMILES:   SC(=O)CCS
InChI:   InChI=1/C3H6OS2/c4-3(6)1-2-5/h5H,1-2H2,(H,4,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.67969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.212 g/mol  logS: -1.83669  SlogP: 0.7627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0641013  Sterimol/B1: 2.19362  Sterimol/B2: 2.37508  Sterimol/B3: 2.37535
  Sterimol/B4: 3.75765  Sterimol/L: 9.96821 
 
 Surface and Volume Properties
  Accessible surface: 282.462  Positive charged surface: 139.249  Negative charged surface: 143.213  Volume: 104.875
  Hydrophobic surface: 132.862  Hydrophilic surface: 149.6
 
 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.