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PUBCHEM-ZINC05113775

 MMsINC code: MMs03201917
Type: Neutral
Formula: C3H8OS2
SMILES:   SC(O)CCS
InChI:   InChI=1/C3H8OS2/c4-3(6)1-2-5/h3-6H,1-2H2/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.90069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.228 g/mol  logS: -1.44742  SlogP: 0.5545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137947  Sterimol/B1: 2.53968  Sterimol/B2: 2.56937  Sterimol/B3: 3.25113
  Sterimol/B4: 3.69064  Sterimol/L: 10.0612 
 
 Surface and Volume Properties
  Accessible surface: 292.671  Positive charged surface: 165.225  Negative charged surface: 127.446  Volume: 111.125
  Hydrophobic surface: 141.825  Hydrophilic surface: 150.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.