(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

Formula:C28H20N3O5FS2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.

MolName	(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
MolecularFormula	C28H20N3O5FS2
Smiles	O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cccc1)c1F)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O
InChI	InChI=1S/C28H20FN3O5S2/c29-19-9-5-4-8-18(19)23-22(24(33)17-10-11-20-21(14-17)37-13-12-36-20)25(34)26(35)32(23)27-30-31-28(39-27)38-15-16-6-2-1-3-7-16/h1-11,14,23,33H,12-13,15H2/t23-/m1/s1
InChIK	NKIMSCYZXSSDFA-HSZRJFAPSA-N
TotalMolweight	561.613
Molweight	561.613
MonoisotopicMass	561.08284
CLogP	4.813
CLogS	-6.697
H Acceptors	8
H Donors	1
TotalSurfaceArea	391.69
Relative PSA	0.3128
PolarSurfaceArea	155.39
Druglikeness	-7.1782
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.48718
Fragments	1
Non HAtoms	39
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	6
Rings Closures	6
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	23
Sp3Atoms	8
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	2
StereoCon	racemate

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1 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

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