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


PUBCHEM-ZINC04517807

 MMsINC code: MMs03127451
Type: Ionized
Formula: C10H10ClN2O6S-
SMILES:   Clc1cc(S(=O)(=O)NC(C(=O)[O-])C)c([N+](=O)[O-])cc1C
InChI:   InChI=1/C10H11ClN2O6S/c1-5-3-8(13(16)17)9(4-7(5)11)20(18,19)12-6(2)10(14)15/h3-4,6,12H,1-2H3,(H,14,15)/p-1/t6-/m0/s1

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)=22.8053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.717 g/mol  logS: -3.49135  SlogP: -0.02668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178829  Sterimol/B1: 2.85094  Sterimol/B2: 4.0949  Sterimol/B3: 5.19389
  Sterimol/B4: 6.00729  Sterimol/L: 12.6968 
 
 Surface and Volume Properties
  Accessible surface: 458.527  Positive charged surface: 166.619  Negative charged surface: 291.908  Volume: 241.875
  Hydrophobic surface: 254.384  Hydrophilic surface: 204.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03127450
PUBCHEM-ZINC04517807