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


PUBCHEM-ZINC06088395

 MMsINC code: MMs03534312
Type: Neutral
Formula: C24H18F3N7O3S2
SMILES:   s1c2c(nc1N1N=C(C(F)(F)F)C(C(Nc3ccc(S(=O)(=O)Nc4nc(ccn4)C)cc3
)=C)C1=O)cccc2
InChI:   InChI=1/C24H18F3N7O3S2/c1-13-11-12-28-22(29-13)33-39(36,37)16-9-7-15(8-10-16)30-14(2)19-20(24(25,26)27)32-34(21(19)35)23-31-17-5-3-4-6-18(17)38-23/h3-12,19,30H,2H2,1H3,(H,28,29,33)/t19-/m1/s1

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)=98.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.58 g/mol  logS: -7.92659  SlogP: 5.12232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919653  Sterimol/B1: 2.0155  Sterimol/B2: 4.27951  Sterimol/B3: 4.42322
  Sterimol/B4: 11.6144  Sterimol/L: 17.6854 
 
 Surface and Volume Properties
  Accessible surface: 801.906  Positive charged surface: 382.196  Negative charged surface: 419.709  Volume: 460.875
  Hydrophobic surface: 497.921  Hydrophilic surface: 303.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.