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

Formula:C20H14N9O3ClS Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(Z)-(2-chlorophenyl)methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(Z)-(2-chlorophenyl)methylideneamino]triazole-4-carboxamide
MolecularFormulaC20H14N9O3ClS
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cccc2)c2Cl)=O)c1CSc1nc(cccc2)c2o1
InChIInChI=1S/C20H14ClN9O3S/c21-12-6-2-1-5-11(12)9-23-26-19(31)16-14(30(29-25-16)18-17(22)27-33-28-18)10-34-20-24-13-7-3-4-8-15(13)32-20/h1-9H,10H2,(H2,22,27)(H,26,31)
InChIKWIWCWZNDHLMQOH-UHFFFAOYSA-N
TotalMolweight495.91
Molweight495.91
MonoisotopicMass495.062883
CLogP4.5707
CLogS-5.231
H Acceptors12
H Donors2
TotalSurfaceArea358.68
Relative PSA0.44248
PolarSurfaceArea188.44
Druglikeness2.2468
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.5
Fragments1
Non HAtoms34
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings5
Aromatic Atoms25
Sp3Atoms2
Aromatic Nitrogens6
StereoCon

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