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

Formula:C23H21N9O3S2 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)-(4-phenylmethoxyphenyl)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)-(4-phenylmethoxyphenyl)methylideneamino]triazole-4-carboxamide
MolecularFormulaC23H21N9O3S2
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2OCc2ccccc2)=O)c1CSC1=NCCS1
InChIInChI=1S/C23H21N9O3S2/c24-20-21(30-35-29-20)32-18(14-37-23-25-10-11-36-23)19(27-31-32)22(33)28-26-12-15-6-8-17(9-7-15)34-13-16-4-2-1-3-5-16/h1-9,12H,10-11,13-14H2,(H2,24,29)(H,28,33)
InChIKSASCTTCSEIREFS-UHFFFAOYSA-N
TotalMolweight535.612
Molweight535.612
MonoisotopicMass535.120876
CLogP4.4333
CLogS-4.764
H Acceptors12
H Donors2
TotalSurfaceArea398.45
Relative PSA0.43325
PolarSurfaceArea209.3
Druglikeness2.4354
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.56757
Fragments1
Non HAtoms37
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms7
Symmetricatoms4
Aromatic Nitrogens5
StereoCon

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