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


IBS-ZINC02430298

 MMsINC code: MMs01861522
Type: Neutral
Formula: C24H19N5O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(\N=C\c2ccccc2)c1N)cccc3)c1ccc(OC)cc1
InChI:   InChI=1/C24H19N5O3S/c1-32-17-11-13-18(14-12-17)33(30,31)22-21-24(28-20-10-6-5-9-19(20)27-21)29(23(22)25)26-15-16-7-3-2-4-8-16/h2-15H,25H2,1H3/b26-15+

Download   format file 
Drug Similarity  |  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)=160.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.514 g/mol  logS: -6.60062  SlogP: 3.8903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101132  Sterimol/B1: 2.38675  Sterimol/B2: 3.88693  Sterimol/B3: 6.86348
  Sterimol/B4: 9.83459  Sterimol/L: 18.8525 
 
 Surface and Volume Properties
  Accessible surface: 728.03  Positive charged surface: 413.656  Negative charged surface: 314.374  Volume: 410.25
  Hydrophobic surface: 583.676  Hydrophilic surface: 144.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.