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ASINEX-ZINC04967952

 MMsINC code: MMs00416820
Type: Neutral
Formula: C19H12F3N3S
SMILES:   s1cccc1C=1NN=C(c2c(N=1)cccc2)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H12F3N3S/c20-19(21,22)13-6-3-5-12(11-13)17-14-7-1-2-8-15(14)23-18(25-24-17)16-9-4-10-26-16/h1-11H,(H,23,25)

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Potential Energy
Epot(MMFF94)=131.383 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: 0.0769661  Sterimol/B1: 2.75656  Sterimol/B2: 2.92174  Sterimol/B3: 4.24725
  Sterimol/B4: 9.39472  Sterimol/L: 15.3041 
 
 Surface and Volume Properties
  Accessible surface: 580.555  Positive charged surface: 237.813  Negative charged surface: 342.742  Volume: 312.625
  Hydrophobic surface: 430.879  Hydrophilic surface: 149.676
 
 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.