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ASINEX-ZINC00421926

 MMsINC code: MMs00134014
Type: Neutral
Formula: C16H13N3O4S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(=O)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H13N3O4S/c1-10(20)11-4-6-12(7-5-11)17-14(21)9-24-16-19-18-15(23-16)13-3-2-8-22-13/h2-8H,9H2,1H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=73.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -6.8512  SlogP: 3.263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00669173  Sterimol/B1: 2.49046  Sterimol/B2: 2.92887  Sterimol/B3: 3.67298
  Sterimol/B4: 3.96492  Sterimol/L: 22.2169 
 
 Surface and Volume Properties
  Accessible surface: 603.881  Positive charged surface: 296.879  Negative charged surface: 307.001  Volume: 299.125
  Hydrophobic surface: 389.655  Hydrophilic surface: 214.226
 
 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.