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


ENAMINE-ZINC03458576

 MMsINC code: MMs01455646
Type: Neutral
Formula: C20H22ClN3O5S
SMILES:   Clc1ncccc1NC(=O)COC(=O)\C=C\c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C20H22ClN3O5S/c1-3-24(4-2)30(27,28)16-10-7-15(8-11-16)9-12-19(26)29-14-18(25)23-17-6-5-13-22-20(17)21/h5-13H,3-4,14H2,1-2H3,(H,23,25)/b12-9+

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)=89.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.931 g/mol  logS: -4.62425  SlogP: 2.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201464  Sterimol/B1: 2.43671  Sterimol/B2: 2.65266  Sterimol/B3: 5.26343
  Sterimol/B4: 7.15936  Sterimol/L: 22.8873 
 
 Surface and Volume Properties
  Accessible surface: 730.022  Positive charged surface: 400.213  Negative charged surface: 329.808  Volume: 397.25
  Hydrophobic surface: 527.976  Hydrophilic surface: 202.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.