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


CHEMBLOCK-ZINC03664218

 MMsINC code: MMs00539590
Type: Neutral
Formula: C15H22N2O6S
SMILES:   S(=O)(=O)(NCCCCCCCC(OC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H22N2O6S/c1-23-15(18)7-5-3-2-4-6-12-16-24(21,22)14-10-8-13(9-11-14)17(19)20/h8-11,16H,2-7,12H2,1H3

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)=29.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.415 g/mol  logS: -3.93893  SlogP: 2.3867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0332127  Sterimol/B1: 3.18364  Sterimol/B2: 4.03995  Sterimol/B3: 4.81486
  Sterimol/B4: 5.90717  Sterimol/L: 20.9547 
 
 Surface and Volume Properties
  Accessible surface: 645.435  Positive charged surface: 394.368  Negative charged surface: 251.066  Volume: 321.625
  Hydrophobic surface: 436.259  Hydrophilic surface: 209.176
 
 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.