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


PUBCHEM-ZINC01214880

 MMsINC code: MMs02789141
Type: Neutral
Formula: C14H11BrClNO4S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(C(OC)=O)c(Cl)cc2)cc1
InChI:   InChI=1/C14H11BrClNO4S/c1-21-14(18)12-8-11(6-7-13(12)16)22(19,20)17-10-4-2-9(15)3-5-10/h2-8,17H,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)=51.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.668 g/mol  logS: -5.25313  SlogP: 3.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241898  Sterimol/B1: 3.58722  Sterimol/B2: 3.6363  Sterimol/B3: 5.13993
  Sterimol/B4: 7.97888  Sterimol/L: 11.047 
 
 Surface and Volume Properties
  Accessible surface: 555.13  Positive charged surface: 250.625  Negative charged surface: 304.505  Volume: 299
  Hydrophobic surface: 441.925  Hydrophilic surface: 113.205
 
 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.