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


ENAMINE-ZINC03612890

 MMsINC code: MMs01524540
Type: Neutral
Formula: C20H24ClN3O5S
SMILES:   Clc1ccc(OCC(=O)NNC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2)cc1C
InChI:   InChI=1/C20H24ClN3O5S/c1-4-24(5-2)30(27,28)17-8-6-7-15(12-17)20(26)23-22-19(25)13-29-16-9-10-18(21)14(3)11-16/h6-12H,4-5,13H2,1-3H3,(H,22,25)(H,23,26)

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)=90.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.947 g/mol  logS: -5.12296  SlogP: 2.51892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212541  Sterimol/B1: 2.4133  Sterimol/B2: 2.52197  Sterimol/B3: 5.32292
  Sterimol/B4: 7.32332  Sterimol/L: 23.5744 
 
 Surface and Volume Properties
  Accessible surface: 730.142  Positive charged surface: 389.962  Negative charged surface: 340.18  Volume: 403.625
  Hydrophobic surface: 522.391  Hydrophilic surface: 207.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.