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ASINEX-ZINC01342567

 MMsINC code: MMs00240429
Type: Neutral
Formula: C16H20N2O2S
SMILES:   S(CC(OCC)=O)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C16H20N2O2S/c1-5-20-13(19)10-21-14-11-8-6-7-9-12(11)17-15(18-14)16(2,3)4/h6-9H,5,10H2,1-4H3

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Potential Energy
Epot(MMFF94)=50.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -4.80006  SlogP: 3.5825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0439226  Sterimol/B1: 3.62357  Sterimol/B2: 3.62436  Sterimol/B3: 5.07843
  Sterimol/B4: 6.8078  Sterimol/L: 16.0795 
 
 Surface and Volume Properties
  Accessible surface: 570.982  Positive charged surface: 366.532  Negative charged surface: 198.767  Volume: 301.375
  Hydrophobic surface: 410.678  Hydrophilic surface: 160.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.