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


ENAMINE-ZINC03317484

 MMsINC code: MMs01367937
Type: Neutral
Formula: C19H21ClN2O5S2
SMILES:   Clc1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3sccc3)CC2)c1C
InChI:   InChI=1/C19H21ClN2O5S2/c1-13-15(20)4-2-5-16(13)21-17(23)12-27-19(24)14-7-9-22(10-8-14)29(25,26)18-6-3-11-28-18/h2-6,11,14H,7-10,12H2,1H3,(H,21,23)

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)=74.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.971 g/mol  logS: -4.87167  SlogP: 3.29252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246836  Sterimol/B1: 3.00197  Sterimol/B2: 3.00845  Sterimol/B3: 4.60062
  Sterimol/B4: 6.67013  Sterimol/L: 22.4248 
 
 Surface and Volume Properties
  Accessible surface: 701.875  Positive charged surface: 365.32  Negative charged surface: 336.556  Volume: 388.625
  Hydrophobic surface: 577.908  Hydrophilic surface: 123.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.