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NCID-ZINC05372171

 MMsINC code: MMs02456330
Type: Neutral
Formula: C8H16O7S
SMILES:   S(OC1C(O)C(O)C(OC1C)OC)(=O)(=O)C
InChI:   InChI=1/C8H16O7S/c1-4-7(15-16(3,11)12)5(9)6(10)8(13-2)14-4/h4-10H,1-3H3/t4-,5+,6-,7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.275 g/mol  logS: -0.19325  SlogP: -1.5558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157041  Sterimol/B1: 2.1586  Sterimol/B2: 2.90981  Sterimol/B3: 3.74939
  Sterimol/B4: 7.28137  Sterimol/L: 12.0179 
 
 Surface and Volume Properties
  Accessible surface: 419.511  Positive charged surface: 278.278  Negative charged surface: 141.233  Volume: 207.625
  Hydrophobic surface: 240.582  Hydrophilic surface: 178.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.