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ASINEX-ZINC01342591

 MMsINC code: MMs00240438
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)NC(C)(C)C)c1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C21H23N3OS/c1-21(2,3)24-19(25)14-26-20-16-11-7-8-12-17(16)22-18(23-20)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=81.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.25603  SlogP: 4.22737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675813  Sterimol/B1: 3.13564  Sterimol/B2: 4.33932  Sterimol/B3: 5.94793
  Sterimol/B4: 7.43916  Sterimol/L: 15.6072 
 
 Surface and Volume Properties
  Accessible surface: 660.059  Positive charged surface: 402.057  Negative charged surface: 252.136  Volume: 361.75
  Hydrophobic surface: 521.788  Hydrophilic surface: 138.271
 
 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.