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ANALYTICONDISCOVERY-ZINC04222889

 MMsINC code: MMs00031389
Type: Neutral
Formula: C21H18F3N3O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3cc(ccc3)C(F)(F)F)C2OC1)c1ccccc1C
#N
InChI:   InChI=1/C21H18F3N3O6S/c22-21(23,24)13-5-3-6-14(8-13)26-20(28)33-16-11-32-18-15(10-31-19(16)18)27-34(29,30)17-7-2-1-4-12(17)9-25/h1-8,15-16,18-19,27H,10-11H2,(H,26,28)/t15-,16+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=94.0534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.45 g/mol  logS: -5.28655  SlogP: 2.95038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458739  Sterimol/B1: 2.50091  Sterimol/B2: 3.55116  Sterimol/B3: 5.90436
  Sterimol/B4: 7.25043  Sterimol/L: 20.2783 
 
 Surface and Volume Properties
  Accessible surface: 709.018  Positive charged surface: 360.058  Negative charged surface: 348.961  Volume: 398.125
  Hydrophobic surface: 410.696  Hydrophilic surface: 298.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.