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


ASINEX-ZINC00796849

 MMsINC code: MMs00168071
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)Nc2cc(ccc2C)C)cc1
InChI:   InChI=1/C20H23ClN2O3S/c1-14-5-6-15(2)19(12-14)22-20(24)16-4-3-11-23(13-16)27(25,26)18-9-7-17(21)8-10-18/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,22,24)/t16-/m1/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)=62.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -4.97241  SlogP: 3.99624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152147  Sterimol/B1: 2.34428  Sterimol/B2: 3.18787  Sterimol/B3: 7.11931
  Sterimol/B4: 7.6837  Sterimol/L: 16.0529 
 
 Surface and Volume Properties
  Accessible surface: 645.846  Positive charged surface: 347.46  Negative charged surface: 298.386  Volume: 370.375
  Hydrophobic surface: 562.549  Hydrophilic surface: 83.297
 
 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.