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


CHEMBLOCK-ZINC04619513

 MMsINC code: MMs00562766
Type: Ionized
Formula: C12H8BrO4S-
SMILES:   Brc1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1
InChI:   InChI=1/C12H9BrO4S/c13-9-1-3-10(4-2-9)17-11-5-7-12(8-6-11)18(14,15)16/h1-8H,(H,14,15,16)/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)=55.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.162 g/mol  logS: -4.37957  SlogP: 3.1455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101382  Sterimol/B1: 2.24574  Sterimol/B2: 3.81362  Sterimol/B3: 4.04543
  Sterimol/B4: 4.29956  Sterimol/L: 15.2655 
 
 Surface and Volume Properties
  Accessible surface: 478.499  Positive charged surface: 156.402  Negative charged surface: 322.097  Volume: 240.25
  Hydrophobic surface: 364.847  Hydrophilic surface: 113.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs00562765
CHEMBLOCK-ZINC04619513