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ASINEX-ZINC04535817

 MMsINC code: MMs00349454
Type: Neutral
Formula: C14H15N3O2S
SMILES:   S(CC(=O)NCCc1ccccc1)C=1NC(=O)C=CN=1
InChI:   InChI=1/C14H15N3O2S/c18-12-7-9-16-14(17-12)20-10-13(19)15-8-6-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,15,19)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=18.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.71638  SlogP: 1.07797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341839  Sterimol/B1: 3.20809  Sterimol/B2: 3.61709  Sterimol/B3: 3.61962
  Sterimol/B4: 4.40572  Sterimol/L: 19.1387 
 
 Surface and Volume Properties
  Accessible surface: 548.054  Positive charged surface: 335.648  Negative charged surface: 212.406  Volume: 269.5
  Hydrophobic surface: 372.48  Hydrophilic surface: 175.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.