logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03884698

 MMsINC code: MMs01526752
Type: Neutral
Formula: C13H10N2O6S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H10N2O6S/c16-13(17)9-2-1-3-12(8-9)22(20,21)14-10-4-6-11(7-5-10)15(18)19/h1-8,14H,(H,16,17)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=52.4613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.297 g/mol  logS: -3.80635  SlogP: 2.0938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196218  Sterimol/B1: 2.67214  Sterimol/B2: 4.95548  Sterimol/B3: 5.15562
  Sterimol/B4: 6.10478  Sterimol/L: 12.2998 
 
 Surface and Volume Properties
  Accessible surface: 492.445  Positive charged surface: 216.252  Negative charged surface: 276.193  Volume: 257.375
  Hydrophobic surface: 234.146  Hydrophilic surface: 258.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01526753
ENAMINE-ZINC03884698