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


PUBCHEM-ZINC00334851

 MMsINC code: MMs02657483
Type: Neutral
Formula: C7H6Br2O3S
SMILES:   Brc1cc(S(=O)(=O)C)cc(Br)c1O
InChI:   InChI=1/C7H6Br2O3S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3

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)=37.6196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.996 g/mol  logS: -3.3444  SlogP: 2.3207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999719  Sterimol/B1: 2.04719  Sterimol/B2: 4.08611  Sterimol/B3: 5.0056
  Sterimol/B4: 5.00676  Sterimol/L: 11.0343 
 
 Surface and Volume Properties
  Accessible surface: 404.066  Positive charged surface: 113.968  Negative charged surface: 290.098  Volume: 200.25
  Hydrophobic surface: 302.362  Hydrophilic surface: 101.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.