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


ENAMINE-ZINC03337561

 MMsINC code: MMs01380876
Type: Neutral
Formula: C20H18ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)Nc2ccccc2C#N)=O)cc1
InChI:   InChI=1/C20H18ClN3O5S/c21-15-7-9-16(10-8-15)30(27,28)24-11-3-6-18(24)20(26)29-13-19(25)23-17-5-2-1-4-14(17)12-22/h1-2,4-5,7-10,18H,3,6,11,13H2,(H,23,25)/t18-/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)=108.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.899 g/mol  logS: -5.34064  SlogP: 2.54668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420516  Sterimol/B1: 3.5079  Sterimol/B2: 4.64598  Sterimol/B3: 5.01004
  Sterimol/B4: 7.88956  Sterimol/L: 17.3313 
 
 Surface and Volume Properties
  Accessible surface: 681.972  Positive charged surface: 353.439  Negative charged surface: 328.533  Volume: 378.125
  Hydrophobic surface: 504.006  Hydrophilic surface: 177.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.