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NCID-ZINC04801993

 MMsINC code: MMs02407219
Type: Neutral
Formula: C8H16O8S
SMILES:   S(OC1C(O)C(O)C(OC1CO)OC)(=O)(=O)C
InChI:   InChI=1/C8H16O8S/c1-14-8-6(11)5(10)7(4(3-9)15-8)16-17(2,12)13/h4-11H,3H2,1-2H3/t4-,5-,6+,7+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.274 g/mol  logS: 0.3365  SlogP: -2.5834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163793  Sterimol/B1: 2.7963  Sterimol/B2: 4.02378  Sterimol/B3: 4.68902
  Sterimol/B4: 5.45802  Sterimol/L: 12.1572 
 
 Surface and Volume Properties
  Accessible surface: 429.286  Positive charged surface: 310.286  Negative charged surface: 119  Volume: 215.875
  Hydrophobic surface: 230.591  Hydrophilic surface: 198.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.