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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-hydroxyphenyl)pyrrolidine-2,3-dione

Formula:C28H20N3O6FS2 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-hydroxyphenyl)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-hydroxyphenyl)pyrrolidine-2,3-dione
MolecularFormulaC28H20N3O6FS2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(C1=O)c2nnc(SCc(cccc3)c3F)s2)/C1=O
InChIInChI=1S/C28H20FN3O6S2/c29-19-7-2-1-4-17(19)14-39-28-31-30-27(40-28)32-23(15-5-3-6-18(33)12-15)22(25(35)26(32)36)24(34)16-8-9-20-21(13-16)38-11-10-37-20/h1-9,12-13,23,33-34H,10-11,14H2/t23-/m1/s1
InChIKGQMSSHKTLODGCW-HSZRJFAPSA-N
TotalMolweight577.612
Molweight577.612
MonoisotopicMass577.077755
CLogP4.4673
CLogS-6.401
H Acceptors9
H Donors2
TotalSurfaceArea398.04
Relative PSA0.34072
PolarSurfaceArea175.62
Druglikeness-7.1782
Mutagenicnone
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.475
Fragments1
Non HAtoms40
NonCHAtoms12
Electronegative Atoms12
StereoCenters1
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms9
Amides1
Aromatic Nitrogens2
StereoConracemate

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