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


ASINEX-ZINC00837433

 MMsINC code: MMs00187167
Type: Neutral
Formula: C17H18ClN3O4S
SMILES:   Clc1ccc(nc1)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChI:   InChI=1/C17H18ClN3O4S/c1-12-2-4-14(26(23,24)21-6-8-25-9-7-21)10-15(12)17(22)20-16-5-3-13(18)11-19-16/h2-5,10-11H,6-9H2,1H3,(H,19,20,22)

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)=87.4829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.867 g/mol  logS: -3.82124  SlogP: 2.31662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432659  Sterimol/B1: 2.32796  Sterimol/B2: 2.46046  Sterimol/B3: 4.57524
  Sterimol/B4: 8.96768  Sterimol/L: 17.9844 
 
 Surface and Volume Properties
  Accessible surface: 613.192  Positive charged surface: 369.819  Negative charged surface: 243.373  Volume: 335.125
  Hydrophobic surface: 505.148  Hydrophilic surface: 108.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.