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ASINEX-ZINC04967966

 MMsINC code: MMs00416834
Type: Neutral
Formula: C19H12F3N3S
SMILES:   s1cccc1C=1NN=C(c2c(N=1)cccc2)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H12F3N3S/c20-19(21,22)13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)23-18(25-24-17)16-6-3-11-26-16/h1-11H,(H,23,25)

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Potential Energy
Epot(MMFF94)=133.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.386 g/mol  logS: -6.7412  SlogP: 5.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712151  Sterimol/B1: 2.94914  Sterimol/B2: 2.96975  Sterimol/B3: 4.27194
  Sterimol/B4: 8.51253  Sterimol/L: 16.1541 
 
 Surface and Volume Properties
  Accessible surface: 582.612  Positive charged surface: 238.904  Negative charged surface: 343.708  Volume: 314.875
  Hydrophobic surface: 432.816  Hydrophilic surface: 149.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.