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


ENAMINE-ZINC03346598

 MMsINC code: MMs01386730
Type: Neutral
Formula: C21H24N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(OCC(=O)NCCC=1CCCCC=1)=O
InChI:   InChI=1/C21H24N2O5S2/c24-19(22-13-12-16-5-2-1-3-6-16)15-28-21(25)17-8-10-18(11-9-17)23-30(26,27)20-7-4-14-29-20/h4-5,7-11,14,23H,1-3,6,12-13,15H2,(H,22,24)

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)=67.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.564 g/mol  logS: -5.53338  SlogP: 3.7124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482474  Sterimol/B1: 2.19168  Sterimol/B2: 2.44395  Sterimol/B3: 5.81601
  Sterimol/B4: 6.35386  Sterimol/L: 22.8176 
 
 Surface and Volume Properties
  Accessible surface: 743.664  Positive charged surface: 440.716  Negative charged surface: 302.948  Volume: 402.125
  Hydrophobic surface: 554.938  Hydrophilic surface: 188.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.