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ANALYTICONDISCOVERY-ZINC04222821

 MMsINC code: MMs00031322
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccccc3)C2OC1)c1ccc(cc1)C
InChI:   InChI=1/C20H22N2O6S/c1-13-7-9-15(10-8-13)29(24,25)22-16-11-26-19-17(12-27-18(16)19)28-20(23)21-14-5-3-2-4-6-14/h2-10,16-19,22H,11-12H2,1H3,(H,21,23)/t16-,17+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=83.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -4.35299  SlogP: 2.05682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541335  Sterimol/B1: 2.1369  Sterimol/B2: 3.8699  Sterimol/B3: 3.88377
  Sterimol/B4: 8.35373  Sterimol/L: 20.0726 
 
 Surface and Volume Properties
  Accessible surface: 677.874  Positive charged surface: 421.994  Negative charged surface: 255.88  Volume: 369.25
  Hydrophobic surface: 528.385  Hydrophilic surface: 149.489
 
 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.