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


ASINEX-ZINC00796857

 MMsINC code: MMs00168074
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)Nc2cc(cc(c2)C)C)cc1
InChI:   InChI=1/C20H23ClN2O3S/c1-14-10-15(2)12-18(11-14)22-20(24)16-4-3-9-23(13-16)27(25,26)19-7-5-17(21)6-8-19/h5-8,10-12,16H,3-4,9,13H2,1-2H3,(H,22,24)/t16-/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)=59.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -5.28586  SlogP: 3.99624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616605  Sterimol/B1: 3.08519  Sterimol/B2: 4.42708  Sterimol/B3: 4.87664
  Sterimol/B4: 6.31218  Sterimol/L: 18.8568 
 
 Surface and Volume Properties
  Accessible surface: 665.92  Positive charged surface: 364.761  Negative charged surface: 301.159  Volume: 369.25
  Hydrophobic surface: 579.439  Hydrophilic surface: 86.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.