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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-(4-iodophenyl)pyrrolidine-2,3-dione

Formula:C28H18N3O5Cl2IS2 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-(4-iodophenyl)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-(4-iodophenyl)pyrrolidine-2,3-dione
MolecularFormulaC28H18N3O5Cl2IS2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(C1=O)c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)/C1=O
InChIInChI=1S/C28H18Cl2IN3O5S2/c29-17-5-1-16(19(30)12-17)13-40-28-33-32-27(41-28)34-23(14-2-6-18(31)7-3-14)22(25(36)26(34)37)24(35)15-4-8-20-21(11-15)39-10-9-38-20/h1-8,11-12,23,35H,9-10,13H2/t23-/m1/s1
InChIKBCMJVLFHLITLAC-HSZRJFAPSA-N
TotalMolweight738.405
Molweight738.405
MonoisotopicMass736.910964
CLogP6.3613
CLogS-8.871
H Acceptors8
H Donors1
TotalSurfaceArea442.46
Relative PSA0.27691
PolarSurfaceArea155.39
Druglikeness-5.3717
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
Symmetricatoms2
Amides1
Aromatic Nitrogens2
StereoConracemate

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