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


PUBCHEM-ZINC05679300

 MMsINC code: MMs03345258
Type: Neutral
Formula: C9H9ClN2O6S
SMILES:   Clc1cc(S(=O)(=O)NCC(O)=O)c([N+](=O)[O-])cc1C
InChI:   InChI=1/C9H9ClN2O6S/c1-5-2-7(12(15)16)8(3-6(5)10)19(17,18)11-4-9(13)14/h2-3,11H,4H2,1H3,(H,13,14)

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)=42.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.698 g/mol  logS: -2.90369  SlogP: 0.91952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179935  Sterimol/B1: 2.59615  Sterimol/B2: 4.26978  Sterimol/B3: 5.28813
  Sterimol/B4: 5.47515  Sterimol/L: 12.9438 
 
 Surface and Volume Properties
  Accessible surface: 454.856  Positive charged surface: 182.102  Negative charged surface: 272.754  Volume: 225.75
  Hydrophobic surface: 221.922  Hydrophilic surface: 232.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03345259
PUBCHEM-ZINC05679300