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ASINEX-ZINC01342536

 MMsINC code: MMs00240415
Type: Neutral
Formula: C17H21N3OS
SMILES:   S(CC(=O)NC1CC1)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C17H21N3OS/c1-17(2,3)16-19-13-7-5-4-6-12(13)15(20-16)22-10-14(21)18-11-8-9-11/h4-7,11H,8-10H2,1-3H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=59.4502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -4.78963  SlogP: 3.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453194  Sterimol/B1: 2.38125  Sterimol/B2: 2.57467  Sterimol/B3: 4.86771
  Sterimol/B4: 9.31142  Sterimol/L: 15.9944 
 
 Surface and Volume Properties
  Accessible surface: 594.496  Positive charged surface: 368.236  Negative charged surface: 220.725  Volume: 312.875
  Hydrophobic surface: 402.546  Hydrophilic surface: 191.95
 
 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.