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PUBCHEM-ZINC00180268

 MMsINC code: MMs02636924
Type: Ionized
Formula: C14H11N2O6S-
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N2O6S/c1-9-2-3-10(14(17)18)8-13(9)15-23(21,22)12-6-4-11(5-7-12)16(19)20/h2-8,15H,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.316 g/mol  logS: -4.22727  SlogP: 1.06752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.394807  Sterimol/B1: 2.39634  Sterimol/B2: 2.88881  Sterimol/B3: 6.69992
  Sterimol/B4: 7.3249  Sterimol/L: 12.5399 
 
 Surface and Volume Properties
  Accessible surface: 501.808  Positive charged surface: 185.989  Negative charged surface: 315.819  Volume: 271.375
  Hydrophobic surface: 250.101  Hydrophilic surface: 251.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02636923
PUBCHEM-ZINC00180268