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


CHEMBLOCK-ZINC04619260

 MMsINC code: MMs00562663
Type: Neutral
Formula: C13H8ClNO6S
SMILES:   Clc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(O)=O)cc1
InChI:   InChI=1/C13H8ClNO6S/c14-8-1-4-10(5-2-8)22(20,21)12-6-3-9(15(18)19)7-11(12)13(16)17/h1-7H,(H,16,17)

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)=108.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.727 g/mol  logS: -4.84335  SlogP: 2.7792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167047  Sterimol/B1: 3.86311  Sterimol/B2: 4.48067  Sterimol/B3: 4.57852
  Sterimol/B4: 5.0627  Sterimol/L: 14.4855 
 
 Surface and Volume Properties
  Accessible surface: 486.552  Positive charged surface: 168.661  Negative charged surface: 317.891  Volume: 255.75
  Hydrophobic surface: 287.68  Hydrophilic surface: 198.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00562664
CHEMBLOCK-ZINC04619260