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


ENAMINE-ZINC03269120

 MMsINC code: MMs01341396
Type: Neutral
Formula: C16H20N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)NCC(C)C)=O)cccc2
InChI:   InChI=1/C16H20N2O3S/c1-11(2)9-17-14(19)10-21-16(20)8-7-15-18-12-5-3-4-6-13(12)22-15/h3-6,11H,7-10H2,1-2H3,(H,17,19)

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)=36.8334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -3.13025  SlogP: 2.54427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0307758  Sterimol/B1: 2.98253  Sterimol/B2: 3.25296  Sterimol/B3: 4.01915
  Sterimol/B4: 5.03383  Sterimol/L: 21.3362 
 
 Surface and Volume Properties
  Accessible surface: 617.963  Positive charged surface: 389.444  Negative charged surface: 228.519  Volume: 306
  Hydrophobic surface: 466.746  Hydrophilic surface: 151.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.