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

Formula:C23H20N9O3ClS2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carboxamide
MolecularFormulaC23H20N9O3ClS2
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2OCc2cccc(Cl)c2)=O)c1CSC1=NCCS1
InChIInChI=1S/C23H20ClN9O3S2/c24-16-3-1-2-15(10-16)12-35-17-6-4-14(5-7-17)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)
InChIKSELOEJDYFNNWBE-UHFFFAOYSA-N
TotalMolweight570.057
Molweight570.057
MonoisotopicMass569.081903
CLogP5.0393
CLogS-5.5
H Acceptors12
H Donors2
TotalSurfaceArea413.87
Relative PSA0.41711
PolarSurfaceArea209.3
Druglikeness2.4769
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.55263
Fragments1
Non HAtoms38
NonCHAtoms15
Electronegative Atoms15
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms7
Symmetricatoms2
Aromatic Nitrogens5
StereoCon

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