(4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Molecular Formula : C25H16N5O5FS2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |(4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName : (4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
MolecularFormula : C25H16N5O5FS2 |
Smiles : [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c3ccncc3)\O)N2c2nnc(SCc(cc3)ccc3F)s2)c1)=O |
InChI : InChI=1S/C25H16FN5O5S2/c26-17-6-4-14(5-7-17)13-37-25-29-28-24(38-25)30-20(16-2-1-3-18(12-16)31(35)36)19(22(33)23(30)34)21(32)15-8-10-27-11-9-15/h1-12,20,32H,13H2/t20-/m1/s1 |
InChIK : WBWRAVZEDNRUSJ-HXUWFJFHSA-N |
TotalMolweight : 549.562 |
Molweight : 549.562 |
MonoisotopicMass : 549.057688 |
CLogP : 2.9117 |
CLogS : -6.18 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 380.1 |
Relative PSA : 0.37861 |
PolarSurfaceArea : 195.64 |
Druglikeness : -5.1412 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.47368 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 23 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
Amides : 1 |
Aromatic Nitrogens : 3 |
AcidicOxygens : 1 |
StereoCon : racemate |