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


PUBCHEM-ZINC06575818

 MMsINC code: MMs03805298
Type: Neutral
Formula: C8H5Br2NO2S
SMILES:   BrC(Br)(OS(=O)c1ccccc1)C#N
InChI:   InChI=1/C8H5Br2NO2S/c9-8(10,6-11)13-14(12)7-4-2-1-3-5-7/h1-5H/t14-/m1/s1

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)=57.6323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.007 g/mol  logS: -4.60596  SlogP: 3.11288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660057  Sterimol/B1: 3.33927  Sterimol/B2: 3.39883  Sterimol/B3: 4.00587
  Sterimol/B4: 4.42358  Sterimol/L: 12.2128 
 
 Surface and Volume Properties
  Accessible surface: 427.814  Positive charged surface: 123.218  Negative charged surface: 304.596  Volume: 212.625
  Hydrophobic surface: 190.829  Hydrophilic surface: 236.985
 
 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.