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ASINEX-ZINC04487497

 MMsINC code: MMs00341115
Type: Neutral
Formula: C12H9F3N4OS
SMILES:   S1c2n(N=C1COc1ccc(cc1)C)c(nn2)C(F)(F)F
InChI:   InChI=1/C12H9F3N4OS/c1-7-2-4-8(5-3-7)20-6-9-18-19-10(12(13,14)15)16-17-11(19)21-9/h2-5H,6H2,1H3

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Potential Energy
Epot(MMFF94)=84.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.291 g/mol  logS: -4.85467  SlogP: 3.26312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114416  Sterimol/B1: 2.51218  Sterimol/B2: 2.77278  Sterimol/B3: 3.46181
  Sterimol/B4: 5.31992  Sterimol/L: 15.7081 
 
 Surface and Volume Properties
  Accessible surface: 512.392  Positive charged surface: 204.234  Negative charged surface: 308.159  Volume: 247.25
  Hydrophobic surface: 313.543  Hydrophilic surface: 198.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.