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


ENAMINE-ZINC03497910

 MMsINC code: MMs01474922
Type: Neutral
Formula: C21H23ClN2O6S
SMILES:   Clc1cc(C(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)=O)c(OC)cc1
InChI:   InChI=1/C21H23ClN2O6S/c1-29-19-10-5-15(22)13-18(19)21(26)30-14-20(25)23-16-6-8-17(9-7-16)31(27,28)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,25)

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)=91.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.942 g/mol  logS: -5.21542  SlogP: 3.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234404  Sterimol/B1: 2.85811  Sterimol/B2: 2.98258  Sterimol/B3: 5.1858
  Sterimol/B4: 7.77243  Sterimol/L: 22.1585 
 
 Surface and Volume Properties
  Accessible surface: 747.713  Positive charged surface: 458.814  Negative charged surface: 288.898  Volume: 404.5
  Hydrophobic surface: 609.999  Hydrophilic surface: 137.714
 
 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.