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PUBCHEM-ZINC02027528

 MMsINC code: MMs02857902
Type: Neutral
Formula: C20H23NO8S
SMILES:   S(OCC(NC(OCc1ccc(OC)cc1)=O)C(OC)=O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H23NO8S/c1-14-4-10-17(11-5-14)30(24,25)29-13-18(19(22)27-3)21-20(23)28-12-15-6-8-16(26-2)9-7-15/h4-11,18H,12-13H2,1-3H3,(H,21,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.469 g/mol  logS: -4.72989  SlogP: 2.44332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940214  Sterimol/B1: 2.13906  Sterimol/B2: 3.54752  Sterimol/B3: 4.88343
  Sterimol/B4: 13.0115  Sterimol/L: 17.3763 
 
 Surface and Volume Properties
  Accessible surface: 744.56  Positive charged surface: 467.521  Negative charged surface: 277.039  Volume: 388.375
  Hydrophobic surface: 583.322  Hydrophilic surface: 161.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.