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ASINEX-ZINC00285717

 MMsINC code: MMs00108813
Type: Neutral
Formula: C15H13N3O2S
SMILES:   S(CC(=O)c1ccc(cc1)C)c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C15H13N3O2S/c1-10-4-6-11(7-5-10)12(19)9-21-15-16-14(17-18-15)13-3-2-8-20-13/h2-8H,9H2,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=62.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -6.4328  SlogP: 3.34812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0049461  Sterimol/B1: 2.37879  Sterimol/B2: 2.51231  Sterimol/B3: 3.3804
  Sterimol/B4: 7.15772  Sterimol/L: 16.7443 
 
 Surface and Volume Properties
  Accessible surface: 553.482  Positive charged surface: 287.836  Negative charged surface: 265.647  Volume: 273.5
  Hydrophobic surface: 387.728  Hydrophilic surface: 165.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.