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


IBS-ZINC02395728

 MMsINC code: MMs01850197
Type: Neutral
Formula: C24H20N6OS
SMILES:   s1cccc1CNC(=O)c1c2nc3c(nc2n(\N=C/c2ccc(cc2)C)c1N)cccc3
InChI:   InChI=1/C24H20N6OS/c1-15-8-10-16(11-9-15)13-27-30-22(25)20(24(31)26-14-17-5-4-12-32-17)21-23(30)29-19-7-3-2-6-18(19)28-21/h2-13H,14,25H2,1H3,(H,26,31)/b27-13-

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)=192.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.531 g/mol  logS: -6.78031  SlogP: 4.61522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336169  Sterimol/B1: 2.01994  Sterimol/B2: 2.55791  Sterimol/B3: 8.37676
  Sterimol/B4: 9.00254  Sterimol/L: 15.4445 
 
 Surface and Volume Properties
  Accessible surface: 716.53  Positive charged surface: 389.406  Negative charged surface: 327.124  Volume: 406.875
  Hydrophobic surface: 563.746  Hydrophilic surface: 152.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.