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


ENAMINE-ZINC03481256

 MMsINC code: MMs01466153
Type: Neutral
Formula: C21H23ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OC(C(=O)Nc2ccc(cc2)C)C)=O)cc1
InChI:   InChI=1/C21H23ClN2O5S/c1-14-5-9-17(10-6-14)23-20(25)15(2)29-21(26)19-4-3-13-24(19)30(27,28)18-11-7-16(22)8-12-18/h5-12,15,19H,3-4,13H2,1-2H3,(H,23,25)/t15-,19+/m1/s1

Download   format file 
Drug Similarity  |  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)=103.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.943 g/mol  logS: -5.79084  SlogP: 3.37192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059797  Sterimol/B1: 3.96457  Sterimol/B2: 4.88515  Sterimol/B3: 5.25327
  Sterimol/B4: 7.65026  Sterimol/L: 18.0197 
 
 Surface and Volume Properties
  Accessible surface: 700.486  Positive charged surface: 383.371  Negative charged surface: 317.116  Volume: 396.125
  Hydrophobic surface: 581.643  Hydrophilic surface: 118.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.