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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-(2-fluorophenyl)pyrrolidine-2,3-dione

Formula:C28H18N3O5Cl2FS2 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-(2-fluorophenyl)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-(2-fluorophenyl)pyrrolidine-2,3-dione
MolecularFormulaC28H18N3O5Cl2FS2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cccc1)c1F)N(C1=O)c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)/C1=O
InChIInChI=1S/C28H18Cl2FN3O5S2/c29-16-7-5-15(18(30)12-16)13-40-28-33-32-27(41-28)34-23(17-3-1-2-4-19(17)31)22(25(36)26(34)37)24(35)14-6-8-20-21(11-14)39-10-9-38-20/h1-8,11-12,23,35H,9-10,13H2/t23-/m1/s1
InChIKFPVFTTCDKDOMTH-HSZRJFAPSA-N
TotalMolweight630.503
Molweight630.503
MonoisotopicMass629.004894
CLogP6.025
CLogS-8.169
H Acceptors8
H Donors1
TotalSurfaceArea422.53
Relative PSA0.28997
PolarSurfaceArea155.39
Druglikeness-7.1269
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
Amides1
Aromatic Nitrogens2
StereoConracemate

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