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

Formula:C35H25N3O6Cl2S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
MolecularFormulaC35H25N3O6Cl2S2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)/C1=O
InChIInChI=1S/C35H25Cl2N3O6S2/c36-24-11-9-23(26(37)17-24)19-47-35-39-38-34(48-35)40-30(21-7-4-8-25(15-21)46-18-20-5-2-1-3-6-20)29(32(42)33(40)43)31(41)22-10-12-27-28(16-22)45-14-13-44-27/h1-12,15-17,30,41H,13-14,18-19H2/t30-/m1/s1
InChIKIVTKOYCZXOACFX-SSEXGKCCSA-N
TotalMolweight718.637
Molweight718.637
MonoisotopicMass717.056181
CLogP7.2723
CLogS-9.196
H Acceptors9
H Donors1
TotalSurfaceArea499.7
Relative PSA0.2652
PolarSurfaceArea164.62
Druglikeness-5.7869
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.4375
Fragments1
Non HAtoms48
NonCHAtoms13
Electronegative Atoms13
StereoCenters1
Rotatable Bond9
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms29
Sp3Atoms10
Symmetricatoms2
Amides1
Aromatic Nitrogens2
StereoConracemate

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