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

Formula:C23H20N9O3BrS2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[2-[(4-bromophenyl)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)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carboxamide
MolecularFormulaC23H20N9O3BrS2
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cccc2)c2OCc(cc2)ccc2Br)=O)c1CSC1=NCCS1
InChIInChI=1S/C23H20BrN9O3S2/c24-16-7-5-14(6-8-16)12-35-18-4-2-1-3-15(18)11-27-29-22(34)19-17(13-38-23-26-9-10-37-23)33(32-28-19)21-20(25)30-36-31-21/h1-8,11H,9-10,12-13H2,(H2,25,30)(H,29,34)
InChIKJKAUBUFAFORMOO-UHFFFAOYSA-N
TotalMolweight614.508
Molweight614.508
MonoisotopicMass613.031387
CLogP5.1585
CLogS-5.598
H Acceptors12
H Donors2
TotalSurfaceArea417.08
Relative PSA0.4139
PolarSurfaceArea209.3
Druglikeness0.64538
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
Symmetricatoms2
Aromatic Nitrogens5
StereoCon

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