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

Formula:C28H21N3O6S2 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-(3-hydroxyphenyl)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-(3-hydroxyphenyl)pyrrolidine-2,3-dione
MolecularFormulaC28H21N3O6S2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O
InChIInChI=1S/C28H21N3O6S2/c32-19-8-4-7-17(13-19)23-22(24(33)18-9-10-20-21(14-18)37-12-11-36-20)25(34)26(35)31(23)27-29-30-28(39-27)38-15-16-5-2-1-3-6-16/h1-10,13-14,23,32-33H,11-12,15H2/t23-/m1/s1
InChIKPFGDAYOTHCZSSE-HSZRJFAPSA-N
TotalMolweight559.622
Molweight559.622
MonoisotopicMass559.087177
CLogP4.3665
CLogS-6.087
H Acceptors9
H Donors2
TotalSurfaceArea391.69
Relative PSA0.34624
PolarSurfaceArea175.62
Druglikeness-5.8382
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.48718
Fragments1
Non HAtoms39
NonCHAtoms11
Electronegative Atoms11
StereoCenters1
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms9
Symmetricatoms2
Amides1
Aromatic Nitrogens2
StereoConracemate

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