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IBS-ZINC02428366

 MMsINC code: MMs01860933
Type: Neutral
Formula: C17H15F3N4O2S
SMILES:   s1c2c(nc1NC(Nc1nccc(c1)C)(C(OC)=O)C(F)(F)F)cccc2
InChI:   InChI=1/C17H15F3N4O2S/c1-10-7-8-21-13(9-10)23-16(14(25)26-2,17(18,19)20)24-15-22-11-5-3-4-6-12(11)27-15/h3-9H,1-2H3,(H,21,23)(H,22,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=127.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.393 g/mol  logS: -5.13315  SlogP: 4.37522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184749  Sterimol/B1: 2.32067  Sterimol/B2: 2.98697  Sterimol/B3: 6.00007
  Sterimol/B4: 8.31678  Sterimol/L: 15.7179 
 
 Surface and Volume Properties
  Accessible surface: 591.652  Positive charged surface: 350.305  Negative charged surface: 241.347  Volume: 325.25
  Hydrophobic surface: 430.604  Hydrophilic surface: 161.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.