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


CHEMDIV-ZINC06804208

MMsINC code: MMs01031411

Type: Neutral
Formula: C22H29ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N(CC)c2c(cccc2C)C)cc1
InChI:   InChI=1/C22H29ClN2O2S/c1-4-25(22-16(2)8-7-9-17(22)3)21-11-6-5-10-20(21)24-28(26,27)19-14-12-18(23)13-15-19/h7-9,12-15,20-21,24H,4-6,10-11H2,1-3H3/t20-,21+/m0/s1

Download   format file 
Drug Similarity  |  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)=188.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.005 g/mol  logS: -5.28297  SlogP: 5.07284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313266  Sterimol/B1: 2.21508  Sterimol/B2: 5.72828  Sterimol/B3: 5.82468
  Sterimol/B4: 6.81987  Sterimol/L: 13.9638 
 
 Surface and Volume Properties
  Accessible surface: 588.28  Positive charged surface: 322.45  Negative charged surface: 265.83  Volume: 392.875
  Hydrophobic surface: 508.355  Hydrophilic surface: 79.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.