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


ENAMINE-ZINC00947919

 MMsINC code: MMs01236458
Type: Neutral
Formula: C22H19ClO4S
SMILES:   Clc1ccc(cc1)C(=O)CC(S(=O)(=O)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H19ClO4S/c1-27-19-13-9-17(10-14-19)22(28(25,26)20-5-3-2-4-6-20)15-21(24)16-7-11-18(23)12-8-16/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)=139.403 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: 0.177659  Sterimol/B1: 2.92153  Sterimol/B2: 4.39946  Sterimol/B3: 6.71046
  Sterimol/B4: 6.97205  Sterimol/L: 17.3209 
 
 Surface and Volume Properties
  Accessible surface: 621.806  Positive charged surface: 316.719  Negative charged surface: 305.087  Volume: 367.375
  Hydrophobic surface: 542.583  Hydrophilic surface: 79.223
 
 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.