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


CHEMDIV-ZINC00947916

 MMsINC code: MMs00859826
Type: Neutral
Formula: C22H19ClO4S
SMILES:   Clc1ccc(cc1)C(S(=O)(=O)c1ccccc1)CC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H19ClO4S/c1-27-19-13-9-16(10-14-19)21(24)15-22(17-7-11-18(23)12-8-17)28(25,26)20-5-3-2-4-6-20/h2-14,22H,15H2,1H3/t22-/m0/s1

Download   format file 
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)=105.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.909 g/mol  logS: -6.05931  SlogP: 5.2321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548201  Sterimol/B1: 3.61199  Sterimol/B2: 4.24393  Sterimol/B3: 5.76052
  Sterimol/B4: 6.11924  Sterimol/L: 18.4764 
 
 Surface and Volume Properties
  Accessible surface: 641.799  Positive charged surface: 339.599  Negative charged surface: 302.2  Volume: 369
  Hydrophobic surface: 570.623  Hydrophilic surface: 71.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.