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ASINEX-ZINC01342476

 MMsINC code: MMs00240386
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)NCc1ccccc1)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C21H23N3OS/c1-21(2,3)20-23-17-12-8-7-11-16(17)19(24-20)26-14-18(25)22-13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=65.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.00515  SlogP: 4.6022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469683  Sterimol/B1: 2.3749  Sterimol/B2: 2.55755  Sterimol/B3: 4.87433
  Sterimol/B4: 9.10706  Sterimol/L: 18.4118 
 
 Surface and Volume Properties
  Accessible surface: 669.578  Positive charged surface: 398.831  Negative charged surface: 265.211  Volume: 364.5
  Hydrophobic surface: 517.173  Hydrophilic surface: 152.405
 
 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.