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


PUBCHEM-ZINC02842292

 MMsINC code: MMs02935667
Type: Neutral
Formula: C13H10BrNO3S
SMILES:   Brc1cc(ccc1)C(=O)NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C13H10BrNO3S/c14-11-6-4-5-10(9-11)13(16)15-19(17,18)12-7-2-1-3-8-12/h1-9H,(H,15,16)

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)=18.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.197 g/mol  logS: -4.66835  SlogP: 2.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119235  Sterimol/B1: 2.62751  Sterimol/B2: 3.1223  Sterimol/B3: 5.54967
  Sterimol/B4: 5.71346  Sterimol/L: 13.4793 
 
 Surface and Volume Properties
  Accessible surface: 500.373  Positive charged surface: 184.804  Negative charged surface: 315.569  Volume: 256.25
  Hydrophobic surface: 405.646  Hydrophilic surface: 94.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.