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


CHEMBLOCK-ZINC04857400

 MMsINC code: MMs00580695
Type: Neutral
Formula: C13H14BrNO3S2
SMILES:   Brc1cc(S(=O)(=O)NCc2sccc2)c(OC)cc1C
InChI:   InChI=1/C13H14BrNO3S2/c1-9-6-12(18-2)13(7-11(9)14)20(16,17)15-8-10-4-3-5-19-10/h3-7,15H,8H2,1-2H3

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)=30.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.295 g/mol  logS: -4.09867  SlogP: 3.57252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134209  Sterimol/B1: 2.86355  Sterimol/B2: 3.73162  Sterimol/B3: 5.6946
  Sterimol/B4: 5.78688  Sterimol/L: 15.315 
 
 Surface and Volume Properties
  Accessible surface: 539.064  Positive charged surface: 234.492  Negative charged surface: 304.572  Volume: 286.75
  Hydrophobic surface: 456.253  Hydrophilic surface: 82.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.