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ASINEX-ZINC00892057

 MMsINC code: MMs00210011
Type: Neutral
Formula: C18H12FN3S
SMILES:   s1cccc1C=1NN=C(c2c(N=1)cccc2)c1ccc(F)cc1
InChI:   InChI=1/C18H12FN3S/c19-13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)20-18(22-21-17)16-6-3-11-23-16/h1-11H,(H,20,22)

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Potential Energy
Epot(MMFF94)=116.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.379 g/mol  logS: -5.97963  SlogP: 4.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781972  Sterimol/B1: 2.90001  Sterimol/B2: 3.22555  Sterimol/B3: 4.18329
  Sterimol/B4: 8.59394  Sterimol/L: 15.0906 
 
 Surface and Volume Properties
  Accessible surface: 542.525  Positive charged surface: 256.916  Negative charged surface: 285.609  Volume: 289.875
  Hydrophobic surface: 495.952  Hydrophilic surface: 46.573
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.