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1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide

Formula:C23H20N9O3FS2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
MolecularFormulaC23H20N9O3FS2
SmilesNc1nonc1-n1nnc(C(N/N=C\c2cc(OCc(cccc3)c3F)ccc2)=O)c1CSC1=NCCS1
InChIInChI=1S/C23H20FN9O3S2/c24-17-7-2-1-5-15(17)12-35-16-6-3-4-14(10-16)11-27-29-22(34)19-18(13-38-23-26-8-9-37-23)33(32-28-19)21-20(25)30-36-31-21/h1-7,10-11H,8-9,12-13H2,(H2,25,30)(H,29,34)
InChIKYQEJKFNNKMNZBC-UHFFFAOYSA-N
TotalMolweight553.602
Molweight553.602
MonoisotopicMass553.111454
CLogP4.5341
CLogS-5.078
H Acceptors12
H Donors2
TotalSurfaceArea404.8
Relative PSA0.42646
PolarSurfaceArea209.3
Druglikeness1.0954
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.52632
Fragments1
Non HAtoms38
NonCHAtoms15
Electronegative Atoms15
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms7
Aromatic Nitrogens5
StereoCon

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