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


CHEMDIV-ZINC03025605

 MMsINC code: MMs00904343
Type: Ionized
Formula: C13H9BrNO4S-
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(ccc2)C(=O)[O-])cc1
InChI:   InChI=1/C13H10BrNO4S/c14-10-4-6-12(7-5-10)20(18,19)15-11-3-1-2-9(8-11)13(16)17/h1-8,15H,(H,16,17)/p-1

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)=28.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.188 g/mol  logS: -4.36696  SlogP: 1.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326939  Sterimol/B1: 3.02361  Sterimol/B2: 4.12411  Sterimol/B3: 5.10039
  Sterimol/B4: 6.32983  Sterimol/L: 11.0412 
 
 Surface and Volume Properties
  Accessible surface: 483.182  Positive charged surface: 168.034  Negative charged surface: 315.148  Volume: 262.75
  Hydrophobic surface: 312.008  Hydrophilic surface: 171.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00904342
CHEMDIV-ZINC03025605