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ASINEX-ZINC04612860

 MMsINC code: MMs00356187
Type: Neutral
Formula: C19H15FN2S
SMILES:   s1cccc1C1=NN(C(C1)c1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C19H15FN2S/c20-15-8-10-16(11-9-15)22-18(14-5-2-1-3-6-14)13-17(21-22)19-7-4-12-23-19/h1-12,18H,13H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=83.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.407 g/mol  logS: -5.2816  SlogP: 5.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119703  Sterimol/B1: 2.34097  Sterimol/B2: 3.16381  Sterimol/B3: 4.89664
  Sterimol/B4: 9.27774  Sterimol/L: 14.4012 
 
 Surface and Volume Properties
  Accessible surface: 556.148  Positive charged surface: 270.576  Negative charged surface: 285.572  Volume: 306.375
  Hydrophobic surface: 544.905  Hydrophilic surface: 11.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.