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


PUBCHEM-ZINC01106310

 MMsINC code: MMs02771364
Type: Neutral
Formula: C25H19F3N4O4S
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2ccccc2-c2ccc(cc2)C(F)(
F)F)cc1
InChI:   InChI=1/C25H19F3N4O4S/c1-36-23-14-22(29-15-30-23)32-37(34,35)19-12-10-18(11-13-19)31-24(33)21-5-3-2-4-20(21)16-6-8-17(9-7-16)25(26,27)28/h2-15H,1H3,(H,31,33)(H,29,30,32)

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)=91.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.511 g/mol  logS: -8.0754  SlogP: 5.5356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14445  Sterimol/B1: 2.03946  Sterimol/B2: 5.51332  Sterimol/B3: 7.62687
  Sterimol/B4: 8.44665  Sterimol/L: 18.167 
 
 Surface and Volume Properties
  Accessible surface: 769.515  Positive charged surface: 407.972  Negative charged surface: 358.307  Volume: 439.875
  Hydrophobic surface: 504.14  Hydrophilic surface: 265.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.