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ASINEX-ZINC01354439

 MMsINC code: MMs00243760
Type: Neutral
Formula: C20H19N3OS
SMILES:   s1cc(nc1NC)-c1cc2CCN(c2cc1)C(=O)c1ccccc1C
InChI:   InChI=1/C20H19N3OS/c1-13-5-3-4-6-16(13)19(24)23-10-9-15-11-14(7-8-18(15)23)17-12-25-20(21-2)22-17/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=89.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -5.56968  SlogP: 4.36309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251582  Sterimol/B1: 2.28027  Sterimol/B2: 2.30548  Sterimol/B3: 4.11661
  Sterimol/B4: 6.49009  Sterimol/L: 19.7406 
 
 Surface and Volume Properties
  Accessible surface: 606.221  Positive charged surface: 380.923  Negative charged surface: 225.298  Volume: 333.5
  Hydrophobic surface: 542.346  Hydrophilic surface: 63.875
 
 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.