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ANALYTICONDISCOVERY-ZINC04235375

 MMsINC code: MMs00031391
Type: Neutral
Formula: C21H21F3N2O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3cc(ccc3)C(F)(F)F)C2OC1)Cc1ccccc1
InChI:   InChI=1/C21H21F3N2O6S/c22-21(23,24)14-7-4-8-15(9-14)25-20(27)32-17-11-31-18-16(10-30-19(17)18)26-33(28,29)12-13-5-2-1-3-6-13/h1-9,16-19,26H,10-12H2,(H,25,27)/t16-,17+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=109.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.467 g/mol  logS: -4.87966  SlogP: 3.4862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358076  Sterimol/B1: 3.42381  Sterimol/B2: 3.75925  Sterimol/B3: 4.9111
  Sterimol/B4: 5.08955  Sterimol/L: 23.8141 
 
 Surface and Volume Properties
  Accessible surface: 732.919  Positive charged surface: 398.864  Negative charged surface: 334.055  Volume: 396.625
  Hydrophobic surface: 480.291  Hydrophilic surface: 252.628
 
 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.