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


PUBCHEM-ZINC05682615

 MMsINC code: MMs03346317
Type: Neutral
Formula: C16H17Cl2NO2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)NCCCCc1ccccc1
InChI:   InChI=1/C16H17Cl2NO2S/c17-14-9-10-15(18)16(12-14)22(20,21)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12,19H,4-5,8,11H2

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)=48.6729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.289 g/mol  logS: -5.2378  SlogP: 4.29457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591529  Sterimol/B1: 3.37317  Sterimol/B2: 3.41369  Sterimol/B3: 3.85694
  Sterimol/B4: 5.94504  Sterimol/L: 17.8147 
 
 Surface and Volume Properties
  Accessible surface: 584.063  Positive charged surface: 268.318  Negative charged surface: 315.745  Volume: 308.375
  Hydrophobic surface: 502.492  Hydrophilic surface: 81.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.