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


ASINEX-ZINC00866180

 MMsINC code: MMs00199670
Type: Ionized
Formula: C23H19N2O6S-
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1cc(ccc1C)C(=O)Nc1ccccc1C(=O)[O
-]
InChI:   InChI=1/C23H20N2O6S/c1-14-10-11-17(22(27)24-20-9-4-3-8-19(20)23(28)29)13-21(14)32(30,31)25-18-7-5-6-16(12-18)15(2)26/h3-13,25H,1-2H3,(H,24,27)(H,28,29)/p-1

Download   format file 
Drug Similarity  |  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)=58.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.479 g/mol  logS: -5.7193  SlogP: 2.61422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150822  Sterimol/B1: 2.44904  Sterimol/B2: 3.85975  Sterimol/B3: 6.03845
  Sterimol/B4: 8.85754  Sterimol/L: 16.3883 
 
 Surface and Volume Properties
  Accessible surface: 676.961  Positive charged surface: 334.531  Negative charged surface: 342.43  Volume: 400.375
  Hydrophobic surface: 458.837  Hydrophilic surface: 218.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   
Parent related molecule:


MMs00199669
ASINEX-ZINC00866180