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


MAYBRIDGE-ZINC02148082

 MMsINC code: MMs02158595
Type: Neutral
Formula: C8H9BrO5S2
SMILES:   Brc1ccc(OS(=O)(=O)CS(=O)(=O)C)cc1
InChI:   InChI=1/C8H9BrO5S2/c1-15(10,11)6-16(12,13)14-8-4-2-7(9)3-5-8/h2-5H,6H2,1H3

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)=27.2816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.191 g/mol  logS: -2.56541  SlogP: 1.1598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209424  Sterimol/B1: 2.10654  Sterimol/B2: 3.36987  Sterimol/B3: 4.65388
  Sterimol/B4: 5.14212  Sterimol/L: 12.806 
 
 Surface and Volume Properties
  Accessible surface: 439.369  Positive charged surface: 150.963  Negative charged surface: 288.406  Volume: 219.75
  Hydrophobic surface: 308.698  Hydrophilic surface: 130.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.