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ASINEX-ZINC00907266

 MMsINC code: MMs00215429
Type: Neutral
Formula: C17H14F3N5OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1nnc(n1C)-c1cccnc1
InChI:   InChI=1/C17H14F3N5OS/c1-25-15(11-4-3-7-21-9-11)23-24-16(25)27-10-14(26)22-13-6-2-5-12(8-13)17(18,19)20/h2-9H,10H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=98.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.393 g/mol  logS: -5.98103  SlogP: 4.2974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00852717  Sterimol/B1: 2.58194  Sterimol/B2: 2.62318  Sterimol/B3: 3.24158
  Sterimol/B4: 6.02247  Sterimol/L: 21.5308 
 
 Surface and Volume Properties
  Accessible surface: 617.683  Positive charged surface: 330.827  Negative charged surface: 286.856  Volume: 327.375
  Hydrophobic surface: 383.144  Hydrophilic surface: 234.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.