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


KEYORGANICS-ZINC04037162

 MMsINC code: MMs02117738
Type: Neutral
Formula: C8H9ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N(OC)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C8H9ClN2O5S/c1-10(16-2)17(14,15)6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3

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)=72.1542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.688 g/mol  logS: -2.89595  SlogP: 1.4301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0785211  Sterimol/B1: 2.40099  Sterimol/B2: 2.51002  Sterimol/B3: 4.29381
  Sterimol/B4: 6.3166  Sterimol/L: 12.7766 
 
 Surface and Volume Properties
  Accessible surface: 433.924  Positive charged surface: 209.998  Negative charged surface: 223.926  Volume: 210.875
  Hydrophobic surface: 311.955  Hydrophilic surface: 121.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.