4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydroxychromen-2-one

Formula:C17H13N5O4S Mutagenic:none Tumorigenic:none Reproductive Effective:high 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydroxychromen-2-one is a drug-like molecule.

MolName	4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydroxychromen-2-one
MolecularFormula	C17H13N5O4S
Smiles	Nn1c(SCC(c(cc(c(O)c2)O)c2O2)=CC2=O)nnc1-c1ccncc1
InChI	InChI=1S/C17H13N5O4S/c18-22-16(9-1-3-19-4-2-9)20-21-17(22)27-8-10-5-15(25)26-14-7-13(24)12(23)6-11(10)14/h1-7,23-24H,8,18H2
InChIK	XAHWKKRSTLIOJR-UHFFFAOYSA-N
TotalMolweight	383.387
Molweight	383.387
MonoisotopicMass	383.068825
CLogP	1.2174
CLogS	-5.672
H Acceptors	9
H Donors	3
TotalSurfaceArea	269.69
Relative PSA	0.45156
PolarSurfaceArea	161.68
Druglikeness	-1.5334
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.55556
Fragments	1
Non HAtoms	27
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	6
Symmetricatoms	2
Aromatic Nitrogens	4
StereoCon

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