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


ENAMINE-ZINC03246892

 MMsINC code: MMs01328308
Type: Neutral
Formula: C22H24N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)NC(CCc1ccccc1)C)=O)cccc2
InChI:   InChI=1/C22H24N2O3S/c1-16(11-12-17-7-3-2-4-8-17)23-20(25)15-27-22(26)14-13-21-24-18-9-5-6-10-19(18)28-21/h2-10,16H,11-15H2,1H3,(H,23,25)/t16-/m1/s1

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)=57.4393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -4.75785  SlogP: 3.90954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0299603  Sterimol/B1: 2.04402  Sterimol/B2: 3.50276  Sterimol/B3: 3.90594
  Sterimol/B4: 7.41112  Sterimol/L: 23.9393 
 
 Surface and Volume Properties
  Accessible surface: 743.808  Positive charged surface: 444.939  Negative charged surface: 298.87  Volume: 383.375
  Hydrophobic surface: 621.812  Hydrophilic surface: 121.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.