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ASINEX-ZINC04168539

 MMsINC code: MMs00313815
Type: Neutral
Formula: C21H19N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)C(C)C)c1ccccc1
InChI:   InChI=1/C21H19N3S/c1-14(2)16-10-11-18-17(13-16)20(19-9-6-12-25-19)23-24-21(22-18)15-7-4-3-5-8-15/h3-14H,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=134.098 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: 0.0748592  Sterimol/B1: 2.42072  Sterimol/B2: 2.52269  Sterimol/B3: 4.7993
  Sterimol/B4: 9.57031  Sterimol/L: 16.3794 
 
 Surface and Volume Properties
  Accessible surface: 604.354  Positive charged surface: 337.534  Negative charged surface: 266.819  Volume: 341.625
  Hydrophobic surface: 519.339  Hydrophilic surface: 85.015
 
 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.