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(4E)-1-[5-[(4-chlorophenyl)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:C28H20N3O6ClS2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-1-[5-[(4-chlorophenyl)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-[(4-chlorophenyl)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
MolecularFormulaC28H20N3O6ClS2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(C1=O)c2nnc(SCc(cc3)ccc3Cl)s2)/C1=O
InChIInChI=1S/C28H20ClN3O6S2/c29-18-7-4-15(5-8-18)14-39-28-31-30-27(40-28)32-23(16-2-1-3-19(33)12-16)22(25(35)26(32)36)24(34)17-6-9-20-21(13-17)38-11-10-37-20/h1-9,12-13,23,33-34H,10-11,14H2/t23-/m1/s1
InChIKVHRVYBMJKYQKBV-HSZRJFAPSA-N
TotalMolweight594.067
Molweight594.067
MonoisotopicMass593.048204
CLogP4.9725
CLogS-6.823
H Acceptors9
H Donors2
TotalSurfaceArea407.11
Relative PSA0.33313
PolarSurfaceArea175.62
Druglikeness-5.7869
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.5
Fragments1
Non HAtoms40
NonCHAtoms12
Electronegative Atoms12
StereoCenters1
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms9
Symmetricatoms2
Amides1
Aromatic Nitrogens2
StereoConracemate

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