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


CHEMBRIDGE-ZINC00958914

 MMsINC code: MMs00648889
Type: Neutral
Formula: C23H18N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1c2c(nccc2)c(cc1)C)C)-c1ccccc1
InChI:   InChI=1/C23H18N4OS/c1-14-10-11-19(17-9-6-12-24-21(14)17)25-22(28)20-13-18-15(2)26-27(23(18)29-20)16-7-4-3-5-8-16/h3-13H,1-2H3,(H,25,28)

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)=135.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.49 g/mol  logS: -6.98903  SlogP: 5.50434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205703  Sterimol/B1: 2.50293  Sterimol/B2: 3.88193  Sterimol/B3: 5.38781
  Sterimol/B4: 6.32048  Sterimol/L: 18.6085 
 
 Surface and Volume Properties
  Accessible surface: 669.582  Positive charged surface: 362.275  Negative charged surface: 296.014  Volume: 375.625
  Hydrophobic surface: 609.341  Hydrophilic surface: 60.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.