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PUBCHEM-ZINC05828261

 MMsINC code: MMs03403806
Type: Neutral
Formula: C2H6OS2
SMILES:   SC(S)CO
InChI:   InChI=1/C2H6OS2/c3-1-2(4)5/h2-5H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.201 g/mol  logS: -1.24565  SlogP: 0.1644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.31582  Sterimol/B1: 2.50402  Sterimol/B2: 2.93956  Sterimol/B3: 3.5256
  Sterimol/B4: 4.04687  Sterimol/L: 7.6734 
 
 Surface and Volume Properties
  Accessible surface: 258.987  Positive charged surface: 145.328  Negative charged surface: 113.658  Volume: 93
  Hydrophobic surface: 111.637  Hydrophilic surface: 147.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.