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ASINEX-ZINC00412523

 MMsINC code: MMs00129657
Type: Neutral
Formula: C16H21N3OS
SMILES:   S(CC(=O)NC(C)(C)C)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C16H21N3OS/c1-5-13-17-12-9-7-6-8-11(12)15(18-13)21-10-14(20)19-16(2,3)4/h6-9H,5,10H2,1-4H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=53.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -4.81534  SlogP: 3.19897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420029  Sterimol/B1: 2.56439  Sterimol/B2: 2.89917  Sterimol/B3: 4.30803
  Sterimol/B4: 9.41295  Sterimol/L: 16.1179 
 
 Surface and Volume Properties
  Accessible surface: 572.664  Positive charged surface: 367.124  Negative charged surface: 200.362  Volume: 301.875
  Hydrophobic surface: 413.497  Hydrophilic surface: 159.167
 
 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.