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


CHEMDIV-ZINC06809548

 MMsINC code: MMs01037144
Type: Neutral
Formula: C19H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NCC(N2CCC(O)CC2)c2ccccc2)cc1
InChI:   InChI=1/C19H23ClN2O3S/c20-16-6-8-18(9-7-16)26(24,25)21-14-19(15-4-2-1-3-5-15)22-12-10-17(23)11-13-22/h1-9,17,19,21,23H,10-14H2/t19-/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)=68.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.923 g/mol  logS: -3.97278  SlogP: 2.9118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139969  Sterimol/B1: 2.43467  Sterimol/B2: 3.47264  Sterimol/B3: 4.33838
  Sterimol/B4: 9.18913  Sterimol/L: 16.2963 
 
 Surface and Volume Properties
  Accessible surface: 629.178  Positive charged surface: 343.241  Negative charged surface: 285.936  Volume: 357
  Hydrophobic surface: 507.636  Hydrophilic surface: 121.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01037145
CHEMDIV-ZINC06809548