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ANALYTICONDISCOVERY-ZINC04222826

 MMsINC code: MMs00031327
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccccc3)C2OC1)Cc1ccccc1
InChI:   InChI=1/C20H22N2O6S/c23-20(21-15-9-5-2-6-10-15)28-17-12-27-18-16(11-26-19(17)18)22-29(24,25)13-14-7-3-1-4-8-14/h1-10,16-19,22H,11-13H2,(H,21,23)/t16-,17+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=93.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -3.82311  SlogP: 2.1559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360273  Sterimol/B1: 3.04815  Sterimol/B2: 3.28133  Sterimol/B3: 4.68888
  Sterimol/B4: 5.32615  Sterimol/L: 22.686 
 
 Surface and Volume Properties
  Accessible surface: 686.938  Positive charged surface: 428.993  Negative charged surface: 257.946  Volume: 370.375
  Hydrophobic surface: 539.451  Hydrophilic surface: 147.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.