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


ENAMINE-ZINC06790827

 MMsINC code: MMs01699973
Type: Neutral
Formula: C18H22N4OS
SMILES:   S(CCC#N)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H22N4OS/c1-23-16-10-8-14(9-11-16)17-20-21-18(24-13-5-12-19)22(17)15-6-3-2-4-7-15/h8-11,15H,2-7,13H2,1H3

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)=64.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -5.967  SlogP: 4.56018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638194  Sterimol/B1: 3.58949  Sterimol/B2: 3.78936  Sterimol/B3: 4.89551
  Sterimol/B4: 7.35196  Sterimol/L: 18.3963 
 
 Surface and Volume Properties
  Accessible surface: 609.278  Positive charged surface: 412.162  Negative charged surface: 197.116  Volume: 333.375
  Hydrophobic surface: 464.284  Hydrophilic surface: 144.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.