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PUBCHEM-ZINC05598943

 MMsINC code: MMs03318919
Type: Neutral
Formula: C4H10OS2
SMILES:   S(SCC)(=O)CC
InChI:   InChI=1/C4H10OS2/c1-3-6-7(5)4-2/h3-4H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.01076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.255 g/mol  logS: -1.60941  SlogP: 1.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687053  Sterimol/B1: 2.36793  Sterimol/B2: 2.7249  Sterimol/B3: 3.04077
  Sterimol/B4: 4.07686  Sterimol/L: 10.8786 
 
 Surface and Volume Properties
  Accessible surface: 317.588  Positive charged surface: 213.77  Negative charged surface: 103.817  Volume: 129.75
  Hydrophobic surface: 197.403  Hydrophilic surface: 120.185
 
 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.