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NCID-ZINC01653868

 MMsINC code: MMs02292760
Type: Neutral
Formula: C11H16O5S
SMILES:   S(OCC(CO)(CO)C)(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H16O5S/c1-11(7-12,8-13)9-16-17(14,15)10-5-3-2-4-6-10/h2-6,12-13H,7-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.31 g/mol  logS: -1.65315  SlogP: 0.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160755  Sterimol/B1: 2.05908  Sterimol/B2: 3.2631  Sterimol/B3: 5.48135
  Sterimol/B4: 5.5015  Sterimol/L: 12.3053 
 
 Surface and Volume Properties
  Accessible surface: 462.935  Positive charged surface: 285.041  Negative charged surface: 177.894  Volume: 230
  Hydrophobic surface: 293.676  Hydrophilic surface: 169.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.