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


PUBCHEM-ZINC02813385

 MMsINC code: MMs02931814
Type: Neutral
Formula: C13H11BrO4S
SMILES:   Brc1ccc(S(Oc2ccc(OC)cc2)(=O)=O)cc1
InChI:   InChI=1/C13H11BrO4S/c1-17-11-4-6-12(7-5-11)18-19(15,16)13-8-2-10(14)3-9-13/h2-9H,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)=73.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.197 g/mol  logS: -4.62298  SlogP: 3.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07877  Sterimol/B1: 2.87917  Sterimol/B2: 3.43117  Sterimol/B3: 3.95285
  Sterimol/B4: 6.7836  Sterimol/L: 12.9573 
 
 Surface and Volume Properties
  Accessible surface: 491.86  Positive charged surface: 223.724  Negative charged surface: 268.135  Volume: 258.875
  Hydrophobic surface: 410.05  Hydrophilic surface: 81.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.