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PUBCHEM-ZINC05888337

 MMsINC code: MMs03430281
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)=35.1521 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: 0.0714562  Sterimol/B1: 2.48123  Sterimol/B2: 2.6848  Sterimol/B3: 3.49493
  Sterimol/B4: 4.99478  Sterimol/L: 12.6144 
 
 Surface and Volume Properties
  Accessible surface: 405.827  Positive charged surface: 264.388  Negative charged surface: 141.439  Volume: 184.375
  Hydrophobic surface: 231.39  Hydrophilic surface: 174.437
 
 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.