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ENAMINE-ZINC03886499

 MMsINC code: MMs01527927
Type: Ionized
Formula: C14H11N2O6S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H12N2O6S/c1-9-2-7-12(8-13(9)16(19)20)23(21,22)15-11-5-3-10(4-6-11)14(17)18/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)=48.1983 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: 0.285893  Sterimol/B1: 2.73827  Sterimol/B2: 3.53193  Sterimol/B3: 5.11229
  Sterimol/B4: 8.00976  Sterimol/L: 12.5 
 
 Surface and Volume Properties
  Accessible surface: 511.359  Positive charged surface: 204.999  Negative charged surface: 306.36  Volume: 273.25
  Hydrophobic surface: 261.856  Hydrophilic surface: 249.503
 
 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:


MMs01527926
ENAMINE-ZINC03886499