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ASINEX-ZINC04548684

 MMsINC code: MMs00351410
Type: Tautomer
Formula: C16H15N3O6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)\C=C(\O)/Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C16H15N3O6S/c1-26(24,25)18-13-4-2-11(3-5-13)15(20)10-16(21)17-12-6-8-14(9-7-12)19(22)23/h2-10,17-18,21H,1H3/b16-10+

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Potential Energy
Epot(MMFF94)=96.8388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.377 g/mol  logS: -4.14466  SlogP: 2.6605  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0480588  Sterimol/B1: 2.14471  Sterimol/B2: 3.94949  Sterimol/B3: 4.52143
  Sterimol/B4: 5.01656  Sterimol/L: 19.6766 
 
 Surface and Volume Properties
  Accessible surface: 594.109  Positive charged surface: 274.308  Negative charged surface: 319.801  Volume: 313.625
  Hydrophobic surface: 348.736  Hydrophilic surface: 245.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00351407
ASINEX-ZINC04548684