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PUBCHEM-ZINC05139882

 MMsINC code: MMs03211774
Type: Ionized
Formula: C14H14N3O4S-
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2cc(OCC)c(N)cc2)ccc1
InChI:   InChI=1/C14H15N3O4S/c1-2-21-14-9-11(6-7-13(14)15)17-16-10-4-3-5-12(8-10)22(18,19)20/h3-9H,2,15H2,1H3,(H,18,19,20)/p-1/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.349 g/mol  logS: -3.49774  SlogP: 2.987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044186  Sterimol/B1: 2.56267  Sterimol/B2: 3.46368  Sterimol/B3: 3.90225
  Sterimol/B4: 7.73078  Sterimol/L: 16.3905 
 
 Surface and Volume Properties
  Accessible surface: 562.635  Positive charged surface: 297.165  Negative charged surface: 265.47  Volume: 278.875
  Hydrophobic surface: 367.936  Hydrophilic surface: 194.699
 
 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:


MMs03211773
PUBCHEM-ZINC05139882