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


PUBCHEM-ZINC06761186

 MMsINC code: MMs03854495
Type: Neutral
Formula: C16H19ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)NCC=C)=O)cc1
InChI:   InChI=1/C16H19ClN2O5S/c1-2-9-18-15(20)11-24-16(21)14-4-3-10-19(14)25(22,23)13-7-5-12(17)6-8-13/h2,5-8,14H,1,3-4,9-11H2,(H,18,20)/t14-/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)=51.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.856 g/mol  logS: -3.66208  SlogP: 1.3385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542172  Sterimol/B1: 3.77232  Sterimol/B2: 4.34815  Sterimol/B3: 4.74353
  Sterimol/B4: 5.84943  Sterimol/L: 20.0503 
 
 Surface and Volume Properties
  Accessible surface: 641.441  Positive charged surface: 353.104  Negative charged surface: 288.337  Volume: 332.75
  Hydrophobic surface: 457.208  Hydrophilic surface: 184.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.