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


ENAMINE-ZINC03263572

 MMsINC code: MMs01338172
Type: Ionized
Formula: C15H11NO6S-2
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccc(cc1)CC(=O)[O-]
InChI:   InChI=1/C15H13NO6S/c17-14(18)9-10-5-7-11(8-6-10)23(21,22)16-13-4-2-1-3-12(13)15(19)20/h1-8,16H,9H2,(H,17,18)(H,19,20)/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)=28.8435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.32 g/mol  logS: -3.56789  SlogP: -0.85673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260787  Sterimol/B1: 2.47252  Sterimol/B2: 4.54638  Sterimol/B3: 5.37589
  Sterimol/B4: 7.36932  Sterimol/L: 13.1832 
 
 Surface and Volume Properties
  Accessible surface: 508.744  Positive charged surface: 206.828  Negative charged surface: 301.915  Volume: 275.375
  Hydrophobic surface: 280.725  Hydrophilic surface: 228.019
 
 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:


MMs01338171
ENAMINE-ZINC03263572