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KEYORGANICS-ZINC01395332

 MMsINC code: MMs02102702
Type: Neutral
Formula: C21H18F3N3O5S2
SMILES:   s1cc(nc1N(S(=O)(=O)c1ccc(NC(=O)C)cc1)c1ccc(cc1)C(F)(F)F)C(OC
C)=O
InChI:   InChI=1/C21H18F3N3O5S2/c1-3-32-19(29)18-12-33-20(26-18)27(16-8-4-14(5-9-16)21(22,23)24)34(30,31)17-10-6-15(7-11-17)25-13(2)28/h4-12H,3H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=133.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.517 g/mol  logS: -6.54539  SlogP: 5.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122418  Sterimol/B1: 2.23447  Sterimol/B2: 4.94637  Sterimol/B3: 7.34425
  Sterimol/B4: 8.27251  Sterimol/L: 18.8297 
 
 Surface and Volume Properties
  Accessible surface: 719.25  Positive charged surface: 333.151  Negative charged surface: 386.098  Volume: 409.125
  Hydrophobic surface: 446.455  Hydrophilic surface: 272.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.