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


PUBCHEM-ZINC02169915

 MMsINC code: MMs02879760
Type: Neutral
Formula: C22H24ClNO2S
SMILES:   Clc1c2c(ccc1)c(S(=O)(=O)NCCCCCCc1ccccc1)ccc2
InChI:   InChI=1/C22H24ClNO2S/c23-21-15-8-14-20-19(21)13-9-16-22(20)27(25,26)24-17-7-2-1-4-10-18-11-5-3-6-12-18/h3,5-6,8-9,11-16,24H,1-2,4,7,10,17H2

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)=49.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.958 g/mol  logS: -7.41183  SlogP: 5.57457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859841  Sterimol/B1: 4.32077  Sterimol/B2: 4.45076  Sterimol/B3: 5.75022
  Sterimol/B4: 6.24375  Sterimol/L: 19.2005 
 
 Surface and Volume Properties
  Accessible surface: 680.778  Positive charged surface: 365.585  Negative charged surface: 307.166  Volume: 381
  Hydrophobic surface: 607.911  Hydrophilic surface: 72.867
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.