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


CHEMBRIDGE-ZINC01230019

 MMsINC code: MMs00692079
Type: Neutral
Formula: C11H6Br2O2S
SMILES:   Brc1cc(Br)ccc1OC(=O)c1sccc1
InChI:   InChI=1/C11H6Br2O2S/c12-7-3-4-9(8(13)6-7)15-11(14)10-2-1-5-16-10/h1-6H

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)=50.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.041 g/mol  logS: -5.48639  SlogP: 4.4923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615657  Sterimol/B1: 3.05871  Sterimol/B2: 3.68092  Sterimol/B3: 4.21752
  Sterimol/B4: 4.92028  Sterimol/L: 15.0566 
 
 Surface and Volume Properties
  Accessible surface: 471.649  Positive charged surface: 128.545  Negative charged surface: 343.103  Volume: 241.75
  Hydrophobic surface: 441.699  Hydrophilic surface: 29.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.