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


CHEMBLOCK-ZINC00100024

 MMsINC code: MMs00497675
Type: Neutral
Formula: C17H16N4OS
SMILES:   s1c2c(nc1Nc1nc3CC(CC(=O)c3cn1)(C)C)cccc2
InChI:   InChI=1/C17H16N4OS/c1-17(2)7-12-10(13(22)8-17)9-18-15(19-12)21-16-20-11-5-3-4-6-14(11)23-16/h3-6,9H,7-8H2,1-2H3,(H,18,19,20,21)

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)=50.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -5.55248  SlogP: 3.98497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268409  Sterimol/B1: 2.98863  Sterimol/B2: 3.0827  Sterimol/B3: 3.75319
  Sterimol/B4: 5.58594  Sterimol/L: 17.8903 
 
 Surface and Volume Properties
  Accessible surface: 545.529  Positive charged surface: 337.858  Negative charged surface: 207.671  Volume: 297.875
  Hydrophobic surface: 386.171  Hydrophilic surface: 159.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.