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ASINEX-ZINC04168535

 MMsINC code: MMs00313812
Type: Neutral
Formula: C20H17N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)CC)c1ccccc1
InChI:   InChI=1/C20H17N3S/c1-2-14-10-11-17-16(13-14)19(18-9-6-12-24-18)22-23-20(21-17)15-7-4-3-5-8-15/h3-13H,2H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=127.231 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: 0.0613413  Sterimol/B1: 2.8591  Sterimol/B2: 3.43184  Sterimol/B3: 4.1339
  Sterimol/B4: 8.8136  Sterimol/L: 16.3345 
 
 Surface and Volume Properties
  Accessible surface: 574.956  Positive charged surface: 315.028  Negative charged surface: 259.928  Volume: 324.5
  Hydrophobic surface: 507.647  Hydrophilic surface: 67.309
 
 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.