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ASINEX-ZINC00285397

 MMsINC code: MMs00108723
Type: Neutral
Formula: C13H20N2O3S
SMILES:   s1cc(nc1NC(=O)C(CC)(C)C)CC(OCC)=O
InChI:   InChI=1/C13H20N2O3S/c1-5-13(3,4)11(17)15-12-14-9(8-19-12)7-10(16)18-6-2/h8H,5-7H2,1-4H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=49.3105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.38 g/mol  logS: -3.10956  SlogP: 2.62337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404836  Sterimol/B1: 2.86997  Sterimol/B2: 3.40772  Sterimol/B3: 3.84343
  Sterimol/B4: 5.73926  Sterimol/L: 17.7044 
 
 Surface and Volume Properties
  Accessible surface: 543.869  Positive charged surface: 356.884  Negative charged surface: 186.985  Volume: 271
  Hydrophobic surface: 382.808  Hydrophilic surface: 161.061
 
 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.