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


ASINEX-ZINC00888028

 MMsINC code: MMs00208764
Type: Ionized
Formula: C20H13Br2N2O5S-
SMILES:   Brc1ccc(cc1S(=O)(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C20H14Br2N2O5S/c21-13-6-8-14(9-7-13)24-30(28,29)18-11-12(5-10-16(18)22)19(25)23-17-4-2-1-3-15(17)20(26)27/h1-11,24H,(H,23,25)(H,26,27)/p-1

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)=41.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.207 g/mol  logS: -7.42734  SlogP: 3.6282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167258  Sterimol/B1: 4.09651  Sterimol/B2: 5.65134  Sterimol/B3: 6.01273
  Sterimol/B4: 6.17709  Sterimol/L: 15.5131 
 
 Surface and Volume Properties
  Accessible surface: 668.445  Positive charged surface: 231.58  Negative charged surface: 436.865  Volume: 398.625
  Hydrophobic surface: 487.778  Hydrophilic surface: 180.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00208763
ASINEX-ZINC00888028