2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide

Formula:C28H23N6OIS Mutagenic:none Tumorigenic:high Reproductive Effective:none 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide is not a drug-like molecule.

MolName	2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
MolecularFormula	C28H23N6OIS
Smiles	O=C(CSc1nnc(CNc(cc2)ccc2I)n1-c1ccccc1)N/N=C\c1cccc2ccccc12
InChI	InChI=1S/C28H23IN6OS/c29-22-13-15-23(16-14-22)30-18-26-32-34-28(35(26)24-10-2-1-3-11-24)37-19-27(36)33-31-17-21-9-6-8-20-7-4-5-12-25(20)21/h1-17,30H,18-19H2,(H,33,36)
InChIK	RCTDKHBLPSHOMP-UHFFFAOYSA-N
TotalMolweight	618.498
Molweight	618.498
MonoisotopicMass	618.069877
CLogP	5.4749
CLogS	-9.56
H Acceptors	7
H Donors	2
TotalSurfaceArea	410.58
Relative PSA	0.22838
PolarSurfaceArea	109.5
Druglikeness	6.2645
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.56757
Fragments	1
Non HAtoms	37
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	9
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	27
Sp3Atoms	3
Symmetricatoms	4
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	3
StereoCon

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1 - 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide | 2 - 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide

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