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PUBCHEM-ZINC05773856

 MMsINC code: MMs03382308
Type: Neutral
Formula: C15H14N2O6S
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)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -3.8383  SlogP: 1.56897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20149  Sterimol/B1: 3.43488  Sterimol/B2: 3.9128  Sterimol/B3: 5.31885
  Sterimol/B4: 6.137  Sterimol/L: 14.3969 
 
 Surface and Volume Properties
  Accessible surface: 517.058  Positive charged surface: 249.262  Negative charged surface: 267.796  Volume: 288
  Hydrophobic surface: 346.183  Hydrophilic surface: 170.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03382309
PUBCHEM-ZINC05773856