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ASINEX-ZINC01342598

 MMsINC code: MMs00240441
Type: Neutral
Formula: C21H21N3OS
SMILES:   S(CC(=O)N1CCCC1)c1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C21H21N3OS/c25-20(24-12-6-7-13-24)15-26-21-17-10-4-5-11-18(17)22-19(23-21)14-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2

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Potential Energy
Epot(MMFF94)=72.8101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -5.72079  SlogP: 3.93507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636344  Sterimol/B1: 2.2327  Sterimol/B2: 2.26091  Sterimol/B3: 5.26325
  Sterimol/B4: 11.0645  Sterimol/L: 15.9534 
 
 Surface and Volume Properties
  Accessible surface: 638.894  Positive charged surface: 401.315  Negative charged surface: 232.043  Volume: 352.75
  Hydrophobic surface: 553.431  Hydrophilic surface: 85.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.