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

Formula:C36H26N4O4S2 Mutagenic:low Tumorigenic:high Reproductive Effective:low (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
MolecularFormulaC36H26N4O4S2
SmilesO/C(/c1ccncc1)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nnc(SCc3cccc4ccccc34)s2)/C1=O
InChIInChI=1S/C36H26N4O4S2/c41-32(25-16-18-37-19-17-25)30-31(26-12-7-14-28(20-26)44-21-23-8-2-1-3-9-23)40(34(43)33(30)42)35-38-39-36(46-35)45-22-27-13-6-11-24-10-4-5-15-29(24)27/h1-20,31,41H,21-22H2/t31-/m1/s1
InChIKCNRWRAUKYRWGRF-WJOKGBTCSA-N
TotalMolweight642.758
Molweight642.758
MonoisotopicMass642.139546
CLogP6.275
CLogS-8.353
H Acceptors8
H Donors1
TotalSurfaceArea468.2
Relative PSA0.26375
PolarSurfaceArea159.05
Druglikeness1.0418
Mutageniclow
Tumorigenichigh
Reproductive Effectivelow
Irritantnone
Nasty Functions
Shape Index0.45652
Fragments1
Non HAtoms46
NonCHAtoms10
Electronegative Atoms10
StereoCenters1
Rotatable Bond9
Rings Closures7
Small Rings7
Aromatic Rings6
Aromatic Atoms33
Sp3Atoms6
Symmetricatoms4
Amides1
Aromatic Nitrogens3
StereoConracemate

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