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PUBCHEM-ZINC05888413

 MMsINC code: MMs03430329
Type: Neutral
Formula: C6H14OS3
SMILES:   S(CC(S)CO)CC(S)C
InChI:   InChI=1/C6H14OS3/c1-5(8)3-10-4-6(9)2-7/h5-9H,2-4H2,1H3/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.375 g/mol  logS: -2.68401  SlogP: 1.3286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0869202  Sterimol/B1: 2.65574  Sterimol/B2: 2.73644  Sterimol/B3: 4.42761
  Sterimol/B4: 4.96744  Sterimol/L: 12.6036 
 
 Surface and Volume Properties
  Accessible surface: 406.824  Positive charged surface: 259.801  Negative charged surface: 147.023  Volume: 182.125
  Hydrophobic surface: 226.803  Hydrophilic surface: 180.021
 
 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.