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


ENAMINE-ZINC03452900

 MMsINC code: MMs01451871
Type: Neutral
Formula: C20H22N2O5S2
SMILES:   S(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H22N2O5S2/c23-20(15-28-16-6-7-18-19(14-16)27-13-12-26-18)21-8-10-22(11-9-21)29(24,25)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2

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)=101.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.537 g/mol  logS: -4.5792  SlogP: 2.083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406419  Sterimol/B1: 2.46302  Sterimol/B2: 3.00845  Sterimol/B3: 5.60797
  Sterimol/B4: 7.44131  Sterimol/L: 20.5085 
 
 Surface and Volume Properties
  Accessible surface: 676.836  Positive charged surface: 420.533  Negative charged surface: 256.304  Volume: 381.5
  Hydrophobic surface: 538.214  Hydrophilic surface: 138.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.