6,7-dihydroxy-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

Formula:C21H19N3O5S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high 6,7-dihydroxy-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is a drug-like molecule.

MolName	6,7-dihydroxy-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
MolecularFormula	C21H19N3O5S2
Smiles	Oc(c(O)c1)cc(C(CSc2nnc(-c3cccs3)n2C[C@H]2OCCC2)=C2)c1OC2=O
InChI	InChI=1S/C21H19N3O5S2/c25-15-8-14-12(7-19(27)29-17(14)9-16(15)26)11-31-21-23-22-20(18-4-2-6-30-18)24(21)10-13-3-1-5-28-13/h2,4,6-9,13,25-26H,1,3,5,10-11H2/t13-/m0/s1
InChIK	NDPICXNSWSPVRV-ZDUSSCGKSA-N
TotalMolweight	457.53
Molweight	457.53
MonoisotopicMass	457.076612
CLogP	2.5016
CLogS	-4.057
H Acceptors	8
H Donors	2
TotalSurfaceArea	322.39
Relative PSA	0.39052
PolarSurfaceArea	160.24
Druglikeness	1.1401
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.45161
Fragments	1
Non HAtoms	31
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	11
Aromatic Nitrogens	3
StereoCon	this enantiomer

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1 - 6,7-dihydroxy-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one | 2 - 6,7-dihydroxy-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

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