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PUBCHEM-ZINC05298875

 MMsINC code: MMs03235463
Type: Neutral
Formula: C4H10S2
SMILES:   S(CCS)CC
InChI:   InChI=1/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.256 g/mol  logS: -1.89809  SlogP: 1.6693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0568519  Sterimol/B1: 2.37556  Sterimol/B2: 2.37564  Sterimol/B3: 2.53948
  Sterimol/B4: 3.22116  Sterimol/L: 11.5442 
 
 Surface and Volume Properties
  Accessible surface: 316.836  Positive charged surface: 206.754  Negative charged surface: 110.082  Volume: 124.75
  Hydrophobic surface: 206.754  Hydrophilic surface: 110.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.