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


ASINEX-ZINC04937713

 MMsINC code: MMs00406026
Type: Neutral
Formula: C17H26ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)CC)cc1
InChI:   InChI=1/C17H26ClN3O4S/c1-2-21(26(23,24)16-6-4-15(18)5-7-16)14-17(22)19-8-3-9-20-10-12-25-13-11-20/h4-7H,2-3,8-14H2,1H3,(H,19,22)

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)=65.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.931 g/mol  logS: -2.92365  SlogP: 1.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502247  Sterimol/B1: 2.4655  Sterimol/B2: 2.7755  Sterimol/B3: 5.47075
  Sterimol/B4: 7.37453  Sterimol/L: 20.7235 
 
 Surface and Volume Properties
  Accessible surface: 674.104  Positive charged surface: 443.676  Negative charged surface: 230.428  Volume: 364.75
  Hydrophobic surface: 543.549  Hydrophilic surface: 130.555
 
 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


MMs00406027
ASINEX-ZINC04937713