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


COMGENEX-ZINC03450347

 MMsINC code: MMs01128965
Type: Neutral
Formula: C16H15N3OS
SMILES:   s1cccc1-c1nc(N2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C16H15N3OS/c1-2-5-13-12(4-1)16(19-7-9-20-10-8-19)18-15(17-13)14-6-3-11-21-14/h1-6,11H,7-10H2

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)=108.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -4.97278  SlogP: 3.1949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922277  Sterimol/B1: 3.15833  Sterimol/B2: 3.57679  Sterimol/B3: 3.57857
  Sterimol/B4: 8.61557  Sterimol/L: 13.3384 
 
 Surface and Volume Properties
  Accessible surface: 519.912  Positive charged surface: 322.977  Negative charged surface: 193.889  Volume: 278.375
  Hydrophobic surface: 469.106  Hydrophilic surface: 50.806
 
 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.