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ASINEX-ZINC01342959

 MMsINC code: MMs00240688
Type: Neutral
Formula: C22H25N3OS
SMILES:   S(CC(=O)Nc1c(cc(cc1C)C)C)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C22H25N3OS/c1-13(2)21-23-18-9-7-6-8-17(18)22(25-21)27-12-19(26)24-20-15(4)10-14(3)11-16(20)5/h6-11,13H,12H2,1-5H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=94.7968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -6.6542  SlogP: 5.40926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622281  Sterimol/B1: 3.84825  Sterimol/B2: 4.52127  Sterimol/B3: 5.44068
  Sterimol/B4: 6.63923  Sterimol/L: 18.6218 
 
 Surface and Volume Properties
  Accessible surface: 678.648  Positive charged surface: 410.982  Negative charged surface: 262.54  Volume: 378.75
  Hydrophobic surface: 556.461  Hydrophilic surface: 122.187
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.