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PUBCHEM-ZINC05887428

 MMsINC code: MMs03429762
Type: Neutral
Formula: C4H10OS2
SMILES:   SCC(O)(CS)C
InChI:   InChI=1/C4H10OS2/c1-4(5,2-6)3-7/h5-7H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.255 g/mol  logS: -1.69213  SlogP: 0.597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240572  Sterimol/B1: 1.969  Sterimol/B2: 2.93522  Sterimol/B3: 3.44602
  Sterimol/B4: 4.67549  Sterimol/L: 10.0753 
 
 Surface and Volume Properties
  Accessible surface: 305.906  Positive charged surface: 185.12  Negative charged surface: 120.786  Volume: 126
  Hydrophobic surface: 163.149  Hydrophilic surface: 142.757
 
 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.