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(4E)-1-[5-[(4-chlorophenyl)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:C35H26N3O6ClS2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-1-[5-[(4-chlorophenyl)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-[(4-chlorophenyl)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
MolecularFormulaC35H26N3O6ClS2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nnc(SCc(cc3)ccc3Cl)s2)/C1=O
InChIInChI=1S/C35H26ClN3O6S2/c36-25-12-9-22(10-13-25)20-46-35-38-37-34(47-35)39-30(23-7-4-8-26(17-23)45-19-21-5-2-1-3-6-21)29(32(41)33(39)42)31(40)24-11-14-27-28(18-24)44-16-15-43-27/h1-14,17-18,30,40H,15-16,19-20H2/t30-/m1/s1
InChIKGIMMAIRSRUTFIJ-SSEXGKCCSA-N
TotalMolweight684.191
Molweight684.191
MonoisotopicMass683.095154
CLogP6.6663
CLogS-8.46
H Acceptors9
H Donors1
TotalSurfaceArea484.28
Relative PSA0.27364
PolarSurfaceArea164.62
Druglikeness-5.7869
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.44681
Fragments1
Non HAtoms47
NonCHAtoms12
Electronegative Atoms12
StereoCenters1
Rotatable Bond9
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms29
Sp3Atoms10
Symmetricatoms4
Amides1
Aromatic Nitrogens2
StereoConracemate

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