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ASINEX-ZINC04936413

 MMsINC code: MMs00405606
Type: Neutral
Formula: C20H21N3OS
SMILES:   S(CC(=O)NCCC)c1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C20H21N3OS/c1-2-12-21-19(24)14-25-20-16-10-6-7-11-17(16)22-18(23-20)13-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=61.1773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -5.80338  SlogP: 3.83887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495606  Sterimol/B1: 3.492  Sterimol/B2: 3.99646  Sterimol/B3: 6.38568
  Sterimol/B4: 7.02689  Sterimol/L: 16.936 
 
 Surface and Volume Properties
  Accessible surface: 649.51  Positive charged surface: 404.456  Negative charged surface: 239.49  Volume: 348.75
  Hydrophobic surface: 524.534  Hydrophilic surface: 124.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.