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


ASINEX-ZINC00896736

 MMsINC code: MMs00211429
Type: Neutral
Formula: C17H18ClN3O4S
SMILES:   Clc1ccc(cc1)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChI:   InChI=1/C17H18ClN3O4S/c18-15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)26(24,25)17-7-5-16(6-8-17)21(22)23/h1-8H,9-13H2

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)=91.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.867 g/mol  logS: -4.63759  SlogP: 3.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130499  Sterimol/B1: 3.77986  Sterimol/B2: 3.78525  Sterimol/B3: 4.89703
  Sterimol/B4: 6.53876  Sterimol/L: 17.0941 
 
 Surface and Volume Properties
  Accessible surface: 602.906  Positive charged surface: 290.674  Negative charged surface: 312.233  Volume: 336.625
  Hydrophobic surface: 455.693  Hydrophilic surface: 147.213
 
 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


MMs00211430
ASINEX-ZINC00896736