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


PUBCHEM-ZINC06117735

 MMsINC code: MMs03546761
Type: Tautomer
Formula: C16H16N4OS
SMILES:   S1C(C=CC1=N)c1nc(N2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C16H16N4OS/c17-14-6-5-13(22-14)15-18-12-4-2-1-3-11(12)16(19-15)20-7-9-21-10-8-20/h1-6,13,17H,7-10H2/b17-14+/t13-/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)=112.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.397 g/mol  logS: -4.70456  SlogP: 2.88327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104886  Sterimol/B1: 2.85286  Sterimol/B2: 3.30677  Sterimol/B3: 4.12567
  Sterimol/B4: 7.69345  Sterimol/L: 14.4106 
 
 Surface and Volume Properties
  Accessible surface: 544.768  Positive charged surface: 355.397  Negative charged surface: 186.326  Volume: 288.625
  Hydrophobic surface: 380.532  Hydrophilic surface: 164.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03546759
PUBCHEM-ZINC06117735