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


CHEMDIV-ZINC00189722

 MMsINC code: MMs00837208
Type: Ionized
Formula: C14H9NO6S-2
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C14H11NO6S/c16-13(17)9-4-3-5-10(8-9)22(20,21)15-12-7-2-1-6-11(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)/p-2

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)=25.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.293 g/mol  logS: -3.50642  SlogP: -0.7856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329118  Sterimol/B1: 2.68709  Sterimol/B2: 3.19695  Sterimol/B3: 5.66793
  Sterimol/B4: 6.74665  Sterimol/L: 12.2037 
 
 Surface and Volume Properties
  Accessible surface: 475.072  Positive charged surface: 177.005  Negative charged surface: 298.067  Volume: 258.5
  Hydrophobic surface: 241.977  Hydrophilic surface: 233.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:  
   
Parent related molecule:


MMs00837207
CHEMDIV-ZINC00189722