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


ENAMINE-ZINC02616992

 MMsINC code: MMs01253040
Type: Neutral
Formula: C17H24ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCN2CCOCC2)cc1
InChI:   InChI=1/C17H24ClN3O4S/c18-14-3-5-15(6-4-14)26(23,24)21-8-1-2-16(21)17(22)19-7-9-20-10-12-25-13-11-20/h3-6,16H,1-2,7-13H2,(H,19,22)/t16-/m1/s1

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)=87.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.915 g/mol  logS: -2.94705  SlogP: 0.9415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650416  Sterimol/B1: 3.41502  Sterimol/B2: 4.40436  Sterimol/B3: 5.31502
  Sterimol/B4: 7.11138  Sterimol/L: 17.1475 
 
 Surface and Volume Properties
  Accessible surface: 640.443  Positive charged surface: 424.26  Negative charged surface: 216.183  Volume: 356.375
  Hydrophobic surface: 552.519  Hydrophilic surface: 87.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01253041
ENAMINE-ZINC02616992