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


ENAMINE-ZINC03431942

 MMsINC code: MMs01438251
Type: Neutral
Formula: C17H20N2OS
SMILES:   s1c2c(nc1\C=C\C(=O)NC1CCCCC1C)cccc2
InChI:   InChI=1/C17H20N2OS/c1-12-6-2-3-7-13(12)18-16(20)10-11-17-19-14-8-4-5-9-15(14)21-17/h4-5,8-13H,2-3,6-7H2,1H3,(H,18,20)/b11-10+/t12-,13-/m0/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)=35.1868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.426 g/mol  logS: -4.22667  SlogP: 4.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344476  Sterimol/B1: 2.3535  Sterimol/B2: 2.49966  Sterimol/B3: 4.35606
  Sterimol/B4: 6.03624  Sterimol/L: 18.6241 
 
 Surface and Volume Properties
  Accessible surface: 559.623  Positive charged surface: 340.521  Negative charged surface: 219.103  Volume: 297.375
  Hydrophobic surface: 470.648  Hydrophilic surface: 88.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.