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(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

Formula:C29H18N4O3Cl2S2 Mutagenic:low Tumorigenic:high Reproductive Effective:low (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
MolecularFormulaC29H18N4O3Cl2S2
SmilesO/C(/c1ccncc1)=C(\C(c(cc1)cc(Cl)c1Cl)N(C1=O)c2nnc(SCc3cccc4ccccc34)s2)/C1=O
InChIInChI=1S/C29H18Cl2N4O3S2/c30-21-9-8-18(14-22(21)31)24-23(25(36)17-10-12-32-13-11-17)26(37)27(38)35(24)28-33-34-29(40-28)39-15-19-6-3-5-16-4-1-2-7-20(16)19/h1-14,24,36H,15H2/t24-/m1/s1
InChIKQNGCLLFDGATYOO-XMMPIXPASA-N
TotalMolweight605.525
Molweight605.525
MonoisotopicMass604.019735
CLogP6.1389
CLogS-8.484
H Acceptors7
H Donors1
TotalSurfaceArea415.52
Relative PSA0.27313
PolarSurfaceArea149.82
Druglikeness1.2975
Mutageniclow
Tumorigenichigh
Reproductive Effectivelow
Irritantnone
Nasty Functions
Shape Index0.45
Fragments1
Non HAtoms40
NonCHAtoms11
Electronegative Atoms11
StereoCenters1
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms4
Symmetricatoms2
Amides1
Aromatic Nitrogens3
StereoConracemate

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