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ASINEX-ZINC04168678

 MMsINC code: MMs00313895
Type: Neutral
Formula: C20H16FN3S
SMILES:   s1cccc1C=1NN=C(c2cc(ccc2N=1)CC)c1ccc(F)cc1
InChI:   InChI=1/C20H16FN3S/c1-2-13-5-10-17-16(12-13)19(14-6-8-15(21)9-7-14)23-24-20(22-17)18-4-3-11-25-18/h3-12H,2H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=118.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.433 g/mol  logS: -6.96877  SlogP: 4.88347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739384  Sterimol/B1: 3.23388  Sterimol/B2: 3.37202  Sterimol/B3: 3.85928
  Sterimol/B4: 8.95603  Sterimol/L: 15.673 
 
 Surface and Volume Properties
  Accessible surface: 588.813  Positive charged surface: 297.403  Negative charged surface: 291.409  Volume: 326.625
  Hydrophobic surface: 518.68  Hydrophilic surface: 70.133
 
 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.