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PUBCHEM-ZINC05888815

 MMsINC code: MMs03430583
Type: Neutral
Formula: C6H14OS3
SMILES:   S(CC(O)CS)CC(S)C
InChI:   InChI=1/C6H14OS3/c1-5(9)3-10-4-6(7)2-8/h5-9H,2-4H2,1H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2589 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: 0.0481552  Sterimol/B1: 2.50067  Sterimol/B2: 2.57391  Sterimol/B3: 3.11047
  Sterimol/B4: 4.71283  Sterimol/L: 14.0431 
 
 Surface and Volume Properties
  Accessible surface: 409.035  Positive charged surface: 254.476  Negative charged surface: 154.559  Volume: 184.75
  Hydrophobic surface: 231.468  Hydrophilic surface: 177.567
 
 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.