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


ASINEX-ZINC04966234

 MMsINC code: MMs00415081
Type: Neutral
Formula: C16H18N4S
SMILES:   s1cccc1-c1nn2c(N=C(C)C(C)=C2N2CCCC2)c1
InChI:   InChI=1/C16H18N4S/c1-11-12(2)17-15-10-13(14-6-5-9-21-14)18-20(15)16(11)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8H2,1-2H3

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)=98.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -3.75031  SlogP: 4.0019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561728  Sterimol/B1: 3.47963  Sterimol/B2: 3.53779  Sterimol/B3: 5.21541
  Sterimol/B4: 6.40158  Sterimol/L: 14.5921 
 
 Surface and Volume Properties
  Accessible surface: 533.055  Positive charged surface: 321.36  Negative charged surface: 211.696  Volume: 288
  Hydrophobic surface: 487.738  Hydrophilic surface: 45.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.