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


ASINEX-ZINC00791965

 MMsINC code: MMs00165143
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)Nc2ccc(cc2)CC)cc1
InChI:   InChI=1/C20H23ClN2O3S/c1-2-15-5-9-18(10-6-15)22-20(24)16-4-3-13-23(14-16)27(25,26)19-11-7-17(21)8-12-19/h5-12,16H,2-4,13-14H2,1H3,(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)=56.0446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -5.32716  SlogP: 3.94177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798478  Sterimol/B1: 3.9991  Sterimol/B2: 4.87103  Sterimol/B3: 4.99319
  Sterimol/B4: 6.41833  Sterimol/L: 17.8497 
 
 Surface and Volume Properties
  Accessible surface: 657.33  Positive charged surface: 363.265  Negative charged surface: 294.065  Volume: 370.75
  Hydrophobic surface: 544.323  Hydrophilic surface: 113.007
 
 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.