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

Formula:C35H26N3O6FS2 Mutagenic:none Tumorigenic:low Reproductive Effective:high (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
MolecularFormulaC35H26N3O6FS2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nnc(SCc(cccc3)c3F)s2)/C1=O
InChIInChI=1S/C35H26FN3O6S2/c36-26-12-5-4-9-24(26)20-46-35-38-37-34(47-35)39-30(22-10-6-11-25(17-22)45-19-21-7-2-1-3-8-21)29(32(41)33(39)42)31(40)23-13-14-27-28(18-23)44-16-15-43-27/h1-14,17-18,30,40H,15-16,19-20H2/t30-/m1/s1
InChIKVYDIZMCIRGAMGG-SSEXGKCCSA-N
TotalMolweight667.736
Molweight667.736
MonoisotopicMass667.124705
CLogP6.1611
CLogS-8.038
H Acceptors9
H Donors1
TotalSurfaceArea475.21
Relative PSA0.27887
PolarSurfaceArea164.62
Druglikeness-7.1782
Mutagenicnone
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.42553
Fragments1
Non HAtoms47
NonCHAtoms12
Electronegative Atoms12
StereoCenters1
Rotatable Bond9
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms29
Sp3Atoms10
Symmetricatoms2
Amides1
Aromatic Nitrogens2
StereoConracemate

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