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

Formula:C28H18N3O5Cl3S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-5-(3-chlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-5-(3-chlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
MolecularFormulaC28H18N3O5Cl3S2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(Cl)ccc1)N(C1=O)c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)/C1=O
InChIInChI=1S/C28H18Cl3N3O5S2/c29-17-3-1-2-14(10-17)23-22(24(35)15-5-7-20-21(11-15)39-9-8-38-20)25(36)26(37)34(23)27-32-33-28(41-27)40-13-16-4-6-18(30)12-19(16)31/h1-7,10-12,23,35H,8-9,13H2/t23-/m1/s1
InChIKPYLDXMLOKZKIHF-HSZRJFAPSA-N
TotalMolweight646.958
Molweight646.958
MonoisotopicMass644.975343
CLogP6.5302
CLogS-8.591
H Acceptors8
H Donors1
TotalSurfaceArea431.6
Relative PSA0.28387
PolarSurfaceArea155.39
Druglikeness-5.7869
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.4878
Fragments1
Non HAtoms41
NonCHAtoms13
Electronegative Atoms13
StereoCenters1
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms8
Amides1
Aromatic Nitrogens2
StereoConracemate

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