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ASINEX-ZINC04168603

 MMsINC code: MMs00313856
Type: Neutral
Formula: C20H16FN3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(F)cc2)c1ccc(cc1)CC
InChI:   InChI=1/C20H16FN3S/c1-2-13-5-7-14(8-6-13)20-22-17-10-9-15(21)12-16(17)19(23-24-20)18-4-3-11-25-18/h3-12H,2H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=123.26 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: 0.0573402  Sterimol/B1: 2.44909  Sterimol/B2: 4.79239  Sterimol/B3: 5.04824
  Sterimol/B4: 7.20652  Sterimol/L: 16.4026 
 
 Surface and Volume Properties
  Accessible surface: 590.116  Positive charged surface: 309.662  Negative charged surface: 280.455  Volume: 324.75
  Hydrophobic surface: 521.739  Hydrophilic surface: 68.377
 
 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.