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PUBCHEM-ZINC05298936

 MMsINC code: MMs03235496
Type: Neutral
Formula: C8H18OS2
SMILES:   S(C(C(O)C)C)C(C(S)C)C
InChI:   InChI=1/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3/t5-,6+,7+,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.363 g/mol  logS: -2.67718  SlogP: 2.1957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.075814  Sterimol/B1: 2.04019  Sterimol/B2: 2.91046  Sterimol/B3: 2.93626
  Sterimol/B4: 5.82061  Sterimol/L: 12.3454 
 
 Surface and Volume Properties
  Accessible surface: 400.662  Positive charged surface: 255.769  Negative charged surface: 144.894  Volume: 199
  Hydrophobic surface: 226.869  Hydrophilic surface: 173.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.