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


IFLAB-ZINC00945518

 MMsINC code: MMs01981441
Type: Neutral
Formula: C23H20N4O5S
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2cc3c(cc2OC)cccc3)cc1
InChI:   InChI=1/C23H20N4O5S/c1-31-20-12-16-6-4-3-5-15(16)11-19(20)23(28)26-17-7-9-18(10-8-17)33(29,30)27-21-13-22(32-2)25-14-24-21/h3-14H,1-2H3,(H,26,28)(H,24,25,27)

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)=79.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.502 g/mol  logS: -6.52073  SlogP: 3.7001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331513  Sterimol/B1: 2.7283  Sterimol/B2: 2.82268  Sterimol/B3: 4.82539
  Sterimol/B4: 9.30612  Sterimol/L: 19.8904 
 
 Surface and Volume Properties
  Accessible surface: 725.128  Positive charged surface: 461.343  Negative charged surface: 253.367  Volume: 407.875
  Hydrophobic surface: 545.36  Hydrophilic surface: 179.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.