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ASINEX-ZINC00900454

 MMsINC code: MMs00212448
Type: Neutral
Formula: C17H15F3N2O4S
SMILES:   S(=O)(=O)(CC(OCC)=O)c1nc(c2CCc3c(-c2n1)cccc3)C(F)(F)F
InChI:   InChI=1/C17H15F3N2O4S/c1-2-26-13(23)9-27(24,25)16-21-14-11-6-4-3-5-10(11)7-8-12(14)15(22-16)17(18,19)20/h3-6H,2,7-9H2,1H3

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Potential Energy
Epot(MMFF94)=91.4377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.377 g/mol  logS: -5.90255  SlogP: 2.90924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0630839  Sterimol/B1: 2.28916  Sterimol/B2: 5.02981  Sterimol/B3: 5.46023
  Sterimol/B4: 6.91073  Sterimol/L: 17.1586 
 
 Surface and Volume Properties
  Accessible surface: 606.618  Positive charged surface: 315.422  Negative charged surface: 286.742  Volume: 321.375
  Hydrophobic surface: 372.856  Hydrophilic surface: 233.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.