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


PUBCHEM-ZINC03292691

 MMsINC code: MMs03011163
Type: Neutral
Formula: C18H16N4OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1nncn1-c1ccccc1
InChI:   InChI=1/C18H16N4OS/c23-17(21-11-10-14-6-4-5-9-16(14)21)12-24-18-20-19-13-22(18)15-7-2-1-3-8-15/h1-9,13H,10-12H2

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)=108.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.419 g/mol  logS: -5.3987  SlogP: 2.94867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240344  Sterimol/B1: 3.02726  Sterimol/B2: 3.1072  Sterimol/B3: 3.14418
  Sterimol/B4: 6.37615  Sterimol/L: 16.9726 
 
 Surface and Volume Properties
  Accessible surface: 579.815  Positive charged surface: 329.938  Negative charged surface: 249.877  Volume: 312.25
  Hydrophobic surface: 476.921  Hydrophilic surface: 102.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.