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ASINEX-ZINC01342553

 MMsINC code: MMs00240423
Type: Neutral
Formula: C17H23N3OS
SMILES:   S(CC(=O)NC(C)C)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C17H23N3OS/c1-11(2)18-14(21)10-22-15-12-8-6-7-9-13(12)19-16(20-15)17(3,4)5/h6-9,11H,10H2,1-5H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=51.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.457 g/mol  logS: -4.89167  SlogP: 3.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520524  Sterimol/B1: 2.71132  Sterimol/B2: 4.53371  Sterimol/B3: 4.76054
  Sterimol/B4: 7.18024  Sterimol/L: 15.9312 
 
 Surface and Volume Properties
  Accessible surface: 597.75  Positive charged surface: 381.531  Negative charged surface: 209.983  Volume: 320.875
  Hydrophobic surface: 416.911  Hydrophilic surface: 180.839
 
 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.