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PUBCHEM-ZINC05888540

 MMsINC code: MMs03430398
Type: Neutral
Formula: C4H10OS2
SMILES:   SC(C(S)C)CO
InChI:   InChI=1/C4H10OS2/c1-3(6)4(7)2-5/h3-7H,2H2,1H3/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.255 g/mol  logS: -1.69213  SlogP: 0.5954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.348578  Sterimol/B1: 2.57218  Sterimol/B2: 2.89721  Sterimol/B3: 4.49015
  Sterimol/B4: 4.59681  Sterimol/L: 8.44121 
 
 Surface and Volume Properties
  Accessible surface: 298.82  Positive charged surface: 184.071  Negative charged surface: 114.749  Volume: 127.125
  Hydrophobic surface: 151.623  Hydrophilic surface: 147.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.