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


PUBCHEM-ZINC00690413

 MMsINC code: MMs02728478
Type: Neutral
Formula: C9H8Br2O4S
SMILES:   Brc1cc(S(=O)(=O)C)cc(Br)c1OC(=O)C
InChI:   InChI=1/C9H8Br2O4S/c1-5(12)15-9-7(10)3-6(4-8(9)11)16(2,13)14/h3-4H,1-2H3

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)=46.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.033 g/mol  logS: -4.05987  SlogP: 2.5404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586355  Sterimol/B1: 2.71206  Sterimol/B2: 3.40656  Sterimol/B3: 5.00595
  Sterimol/B4: 5.00697  Sterimol/L: 13.549 
 
 Surface and Volume Properties
  Accessible surface: 460.294  Positive charged surface: 146.368  Negative charged surface: 313.926  Volume: 238.125
  Hydrophobic surface: 364.352  Hydrophilic surface: 95.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.