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


ASINEX-ZINC00183004

 MMsINC code: MMs00086899
Type: Neutral
Formula: C14H18N2O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O6S/c1-2-22-14(17)11-7-9-15(10-8-11)23(20,21)13-5-3-12(4-6-13)16(18)19/h3-6,11H,2,7-10H2,1H3

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)=44.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -3.13291  SlogP: 1.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543209  Sterimol/B1: 2.66253  Sterimol/B2: 3.09254  Sterimol/B3: 5.00574
  Sterimol/B4: 5.34975  Sterimol/L: 18.5198 
 
 Surface and Volume Properties
  Accessible surface: 559.112  Positive charged surface: 315.98  Negative charged surface: 243.132  Volume: 294
  Hydrophobic surface: 368.495  Hydrophilic surface: 190.617
 
 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.