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ASINEX-ZINC04161593

 MMsINC code: MMs00312814
Type: Neutral
Formula: C20H17N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cccc2)c1ccc(cc1)CC
InChI:   InChI=1/C20H17N3S/c1-2-14-9-11-15(12-10-14)20-21-17-7-4-3-6-16(17)19(22-23-20)18-8-5-13-24-18/h3-13H,2H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=127.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -6.67379  SlogP: 4.74437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575265  Sterimol/B1: 2.4491  Sterimol/B2: 4.79189  Sterimol/B3: 5.02163
  Sterimol/B4: 7.22977  Sterimol/L: 16.4106 
 
 Surface and Volume Properties
  Accessible surface: 583.456  Positive charged surface: 321.468  Negative charged surface: 261.988  Volume: 322.25
  Hydrophobic surface: 515.305  Hydrophilic surface: 68.151
 
 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.