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PUBCHEM-ZINC05773856

 MMsINC code: MMs03382309
Type: Ionized
Formula: C15H13N2O6S-
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H14N2O6S/c18-15(19)12(10-11-6-2-1-3-7-11)16-24(22,23)14-9-5-4-8-13(14)17(20)21/h1-9,12,16H,10H2,(H,18,19)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.343 g/mol  logS: -4.09875  SlogP: 0.23427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103309  Sterimol/B1: 3.37627  Sterimol/B2: 4.62134  Sterimol/B3: 4.63501
  Sterimol/B4: 4.73453  Sterimol/L: 15.2235 
 
 Surface and Volume Properties
  Accessible surface: 527.546  Positive charged surface: 218.706  Negative charged surface: 308.84  Volume: 292.75
  Hydrophobic surface: 350.338  Hydrophilic surface: 177.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03382308
PUBCHEM-ZINC05773856