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


ASINEX-ZINC00754606

 MMsINC code: MMs00157027
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(NCCN1CCCC1)c1ccc(cc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H21N3O4S/c22-21(23)17-7-3-15(4-8-17)16-5-9-18(10-6-16)26(24,25)19-11-14-20-12-1-2-13-20/h3-10,19H,1-2,11-14H2

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)=72.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -4.88974  SlogP: 2.6359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590066  Sterimol/B1: 2.76092  Sterimol/B2: 4.10979  Sterimol/B3: 4.49393
  Sterimol/B4: 7.20215  Sterimol/L: 18.1829 
 
 Surface and Volume Properties
  Accessible surface: 630.416  Positive charged surface: 338.277  Negative charged surface: 281.067  Volume: 338.75
  Hydrophobic surface: 459.926  Hydrophilic surface: 170.49
 
 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


MMs00157028
ASINEX-ZINC00754606