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

Formula:C28H19N3O6Cl2S2 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-(3-hydroxyphenyl)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-(3-hydroxyphenyl)pyrrolidine-2,3-dione
MolecularFormulaC28H19N3O6Cl2S2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(C1=O)c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)/C1=O
InChIInChI=1S/C28H19Cl2N3O6S2/c29-17-6-4-16(19(30)12-17)13-40-28-32-31-27(41-28)33-23(14-2-1-3-18(34)10-14)22(25(36)26(33)37)24(35)15-5-7-20-21(11-15)39-9-8-38-20/h1-7,10-12,23,34-35H,8-9,13H2/t23-/m1/s1
InChIKYFDNCBCCTQBCBA-HSZRJFAPSA-N
TotalMolweight628.512
Molweight628.512
MonoisotopicMass627.009231
CLogP5.5785
CLogS-7.559
H Acceptors9
H Donors2
TotalSurfaceArea422.53
Relative PSA0.32097
PolarSurfaceArea175.62
Druglikeness-5.7869
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
Sp3Atoms9
Amides1
Aromatic Nitrogens2
StereoConracemate

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