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ASINEX-ZINC04168577

 MMsINC code: MMs00313842
Type: Neutral
Formula: C20H16FN3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)CC)c1ccc(F)cc1
InChI:   InChI=1/C20H16FN3S/c1-2-13-5-10-17-16(12-13)19(18-4-3-11-25-18)23-24-20(22-17)14-6-8-15(21)9-7-14/h3-12H,2H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=125.842 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: 0.0611344  Sterimol/B1: 2.84923  Sterimol/B2: 3.43079  Sterimol/B3: 4.14125
  Sterimol/B4: 8.81418  Sterimol/L: 16.6099 
 
 Surface and Volume Properties
  Accessible surface: 581.567  Positive charged surface: 304.184  Negative charged surface: 277.384  Volume: 324
  Hydrophobic surface: 514.156  Hydrophilic surface: 67.411
 
 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.