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


NCID-ZINC01760560

 MMsINC code: MMs02367048
Type: Ionized
Formula: C14H9NO6S-2
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc(cc(c1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C14H11NO6S/c16-13(17)9-6-10(14(18)19)8-12(7-9)22(20,21)15-11-4-2-1-3-5-11/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)=46.5769 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: 0.459376  Sterimol/B1: 2.72307  Sterimol/B2: 4.81758  Sterimol/B3: 5.61331
  Sterimol/B4: 6.85374  Sterimol/L: 11.0894 
 
 Surface and Volume Properties
  Accessible surface: 480.456  Positive charged surface: 183.911  Negative charged surface: 296.545  Volume: 259.75
  Hydrophobic surface: 222.472  Hydrophilic surface: 257.984
 
 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:


MMs02367047
NCID-ZINC01760560