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


ENAMINE-ZINC06350862

 MMsINC code: MMs01662169
Type: Neutral
Formula: C19H19N3O4S
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)COC(=O)c1cccnc1OCC
InChI:   InChI=1/C19H19N3O4S/c1-2-25-17-13(7-5-9-21-17)19(24)26-11-16(23)22-18-14(10-20)12-6-3-4-8-15(12)27-18/h5,7,9H,2-4,6,8,11H2,1H3,(H,22,23)

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)=81.8007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -4.5985  SlogP: 3.08772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00872082  Sterimol/B1: 2.92603  Sterimol/B2: 2.98631  Sterimol/B3: 3.41702
  Sterimol/B4: 8.25713  Sterimol/L: 20.2172 
 
 Surface and Volume Properties
  Accessible surface: 669.522  Positive charged surface: 463.515  Negative charged surface: 206.008  Volume: 351.625
  Hydrophobic surface: 493.881  Hydrophilic surface: 175.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.