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ASINEX-ZINC04168548

 MMsINC code: MMs00313821
Type: Neutral
Formula: C19H14FN3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(F)cc2)c1ccc(cc1)C
InChI:   InChI=1/C19H14FN3S/c1-12-4-6-13(7-5-12)19-21-16-9-8-14(20)11-15(16)18(22-23-19)17-3-2-10-24-17/h2-11H,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=123.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.406 g/mol  logS: -6.45355  SlogP: 4.62952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551454  Sterimol/B1: 2.73841  Sterimol/B2: 4.11586  Sterimol/B3: 5.31943
  Sterimol/B4: 6.82769  Sterimol/L: 15.8186 
 
 Surface and Volume Properties
  Accessible surface: 565.954  Positive charged surface: 284.589  Negative charged surface: 281.365  Volume: 309.125
  Hydrophobic surface: 520.421  Hydrophilic surface: 45.533
 
 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.