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ENAMINE-ZINC03294329

 MMsINC code: MMs01355012
Type: Neutral
Formula: C20H20N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CC2OC(=O)c3c2cccc3)cc1
InChI:   InChI=1/C20H20N2O6S/c23-19(13-18-16-3-1-2-4-17(16)20(24)28-18)21-14-5-7-15(8-6-14)29(25,26)22-9-11-27-12-10-22/h1-8,18H,9-13H2,(H,21,23)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=90.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.454 g/mol  logS: -3.9724  SlogP: 2.0433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452028  Sterimol/B1: 2.30923  Sterimol/B2: 3.18196  Sterimol/B3: 5.09669
  Sterimol/B4: 5.77955  Sterimol/L: 20.6177 
 
 Surface and Volume Properties
  Accessible surface: 660.169  Positive charged surface: 404.954  Negative charged surface: 255.215  Volume: 364.125
  Hydrophobic surface: 487.118  Hydrophilic surface: 173.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.