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ASINEX-ZINC01342909

 MMsINC code: MMs00240646
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)NCCc1ccccc1)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C21H23N3OS/c1-15(2)20-23-18-11-7-6-10-17(18)21(24-20)26-14-19(25)22-13-12-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=62.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -5.86485  SlogP: 4.20417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371777  Sterimol/B1: 2.37495  Sterimol/B2: 2.575  Sterimol/B3: 4.87428
  Sterimol/B4: 9.27591  Sterimol/L: 20.1095 
 
 Surface and Volume Properties
  Accessible surface: 674.416  Positive charged surface: 404.623  Negative charged surface: 264.508  Volume: 367.375
  Hydrophobic surface: 530.696  Hydrophilic surface: 143.72
 
 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.