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


ENAMINE-ZINC03408400

 MMsINC code: MMs01424204
Type: Neutral
Formula: C21H22N2O6S2
SMILES:   s1c2c(nc1COC(=O)C(NS(=O)(=O)c1cc3OCCOc3cc1)C(C)C)cccc2
InChI:   InChI=1/C21H22N2O6S2/c1-13(2)20(21(24)29-12-19-22-15-5-3-4-6-18(15)30-19)23-31(25,26)14-7-8-16-17(11-14)28-10-9-27-16/h3-8,11,13,20,23H,9-10,12H2,1-2H3/t20-/m0/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)=76.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.547 g/mol  logS: -4.89621  SlogP: 3.3802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889442  Sterimol/B1: 2.0909  Sterimol/B2: 3.60041  Sterimol/B3: 4.47086
  Sterimol/B4: 10.3495  Sterimol/L: 17.5396 
 
 Surface and Volume Properties
  Accessible surface: 718.983  Positive charged surface: 417.241  Negative charged surface: 301.743  Volume: 398.5
  Hydrophobic surface: 545.046  Hydrophilic surface: 173.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.