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ASINEX-ZINC00316199

 MMsINC code: MMs00117124
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(=O)(=O)(N)c1cc(ccc1C)-c1nnc(OC)c2c1cccc2
InChI:   InChI=1/C16H15N3O3S/c1-10-7-8-11(9-14(10)23(17,20)21)15-12-5-3-4-6-13(12)16(22-2)19-18-15/h3-9H,1-2H3,(H2,17,20,21)

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Potential Energy
Epot(MMFF94)=79.0975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -5.14134  SlogP: 2.26122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067758  Sterimol/B1: 2.46749  Sterimol/B2: 4.56929  Sterimol/B3: 4.74026
  Sterimol/B4: 5.49369  Sterimol/L: 14.7682 
 
 Surface and Volume Properties
  Accessible surface: 538.406  Positive charged surface: 307.048  Negative charged surface: 218.034  Volume: 290.125
  Hydrophobic surface: 368.537  Hydrophilic surface: 169.869
 
 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


MMs00117125
ASINEX-ZINC00316199