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


ENAMINE-ZINC06602315

 MMsINC code: MMs01683471
Type: Neutral
Formula: C16H20N2OS
SMILES:   s1c2cc(NC(=O)CCC3CCCC3)ccc2nc1C
InChI:   InChI=1/C16H20N2OS/c1-11-17-14-8-7-13(10-15(14)20-11)18-16(19)9-6-12-4-2-3-5-12/h7-8,10,12H,2-6,9H2,1H3,(H,18,19)

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)=53.7013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -4.94756  SlogP: 4.51362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261613  Sterimol/B1: 2.53749  Sterimol/B2: 2.70202  Sterimol/B3: 3.51589
  Sterimol/B4: 6.21341  Sterimol/L: 18.1738 
 
 Surface and Volume Properties
  Accessible surface: 555.78  Positive charged surface: 370.783  Negative charged surface: 184.997  Volume: 284.875
  Hydrophobic surface: 492.25  Hydrophilic surface: 63.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.