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ASINEX-ZINC04168589

 MMsINC code: MMs00313848
Type: Neutral
Formula: C21H19N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cccc2)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H19N3S/c1-14(2)15-9-11-16(12-10-15)21-22-18-7-4-3-6-17(18)20(23-24-21)19-8-5-13-25-19/h3-14H,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=134.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -7.18901  SlogP: 5.3054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555303  Sterimol/B1: 2.21019  Sterimol/B2: 4.84487  Sterimol/B3: 5.16806
  Sterimol/B4: 7.32095  Sterimol/L: 17.1039 
 
 Surface and Volume Properties
  Accessible surface: 610.415  Positive charged surface: 341.456  Negative charged surface: 268.96  Volume: 340.5
  Hydrophobic surface: 524.887  Hydrophilic surface: 85.528
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.