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NCID-ZINC04523136

 MMsINC code: MMs02389622
Type: Ionized
Formula: C13H12N3O4S-
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2cc(OC)c(N)cc2)ccc1
InChI:   InChI=1/C13H13N3O4S/c1-20-13-8-10(5-6-12(13)14)16-15-9-3-2-4-11(7-9)21(17,18)19/h2-8H,14H2,1H3,(H,17,18,19)/p-1/b16-15+

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Potential Energy
Epot(MMFF94)=67.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.322 g/mol  logS: -3.17053  SlogP: 2.5969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434751  Sterimol/B1: 2.05355  Sterimol/B2: 3.22134  Sterimol/B3: 3.80773
  Sterimol/B4: 7.01763  Sterimol/L: 15.6838 
 
 Surface and Volume Properties
  Accessible surface: 532.6  Positive charged surface: 282.851  Negative charged surface: 249.749  Volume: 259.75
  Hydrophobic surface: 355.26  Hydrophilic surface: 177.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs02389621
NCID-ZINC04523136