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CHEMBLOCK-ZINC03627937

 MMsINC code: MMs00539187
Type: Neutral
Formula: C14H20O8S
SMILES:   s1c(C(OCC)=O)c(OCCO)c(OCCO)c1C(OCC)=O
InChI:   InChI=1/C14H20O8S/c1-3-19-13(17)11-9(21-7-5-15)10(22-8-6-16)12(23-11)14(18)20-4-2/h15-16H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.372 g/mol  logS: -2.45803  SlogP: 0.8437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362707  Sterimol/B1: 2.05046  Sterimol/B2: 2.48927  Sterimol/B3: 2.7698
  Sterimol/B4: 10.8563  Sterimol/L: 14.917 
 
 Surface and Volume Properties
  Accessible surface: 610.169  Positive charged surface: 451.738  Negative charged surface: 158.431  Volume: 308
  Hydrophobic surface: 412.946  Hydrophilic surface: 197.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.