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ASINEX-ZINC00330499

 MMsINC code: MMs00119493
Type: Neutral
Formula: C14H17N3O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)C)C(=O)N(CC)CC
InChI:   InChI=1/C14H17N3O2S/c1-4-17(5-2)13(19)10-6-7-11-12(8-10)20-14(16-11)15-9(3)18/h6-8H,4-5H2,1-3H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=65.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -3.57574  SlogP: 2.7367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283723  Sterimol/B1: 2.48207  Sterimol/B2: 3.74776  Sterimol/B3: 3.78029
  Sterimol/B4: 5.21518  Sterimol/L: 17.2703 
 
 Surface and Volume Properties
  Accessible surface: 526.015  Positive charged surface: 320.436  Negative charged surface: 205.579  Volume: 271.5
  Hydrophobic surface: 371.573  Hydrophilic surface: 154.442
 
 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.