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ASINEX-ZINC04986561

 MMsINC code: MMs00423277
Type: Neutral
Formula: C17H15N3O3S
SMILES:   s1cccc1C1=NN(CC(=O)Nc2ccc(OC)cc2)C(=O)C=C1
InChI:   InChI=1/C17H15N3O3S/c1-23-13-6-4-12(5-7-13)18-16(21)11-20-17(22)9-8-14(19-20)15-3-2-10-24-15/h2-10H,11H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=109.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.391 g/mol  logS: -4.4712  SlogP: 2.4979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582178  Sterimol/B1: 2.89909  Sterimol/B2: 3.89411  Sterimol/B3: 4.40454
  Sterimol/B4: 6.49192  Sterimol/L: 17.9835 
 
 Surface and Volume Properties
  Accessible surface: 587.227  Positive charged surface: 330.562  Negative charged surface: 256.664  Volume: 304.75
  Hydrophobic surface: 483.305  Hydrophilic surface: 103.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.