4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-ylamino)butanoate

Formula:C14H17N3O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-ylamino)butanoate is a drug-like molecule.

MolName	4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-ylamino)butanoate
MolecularFormula	C14H17N3O2S
Smiles	[O-]C(CCCNc1c(c(CCCC2)c2s2)c2[nH+]cn1)=O
InChI	InChI=1S/C14H17N3O2S/c18-11(19)6-3-7-15-13-12-9-4-1-2-5-10(9)20-14(12)17-8-16-13/h8H,1-7H2,(H,18,19)(H,15,16,17)
InChIK	SVEXEHYBLPXJCM-UHFFFAOYSA-N
TotalMolweight	291.374
Molweight	291.374
MonoisotopicMass	291.104147
CLogP	-1.6458
CLogS	-4.68
H Acceptors	5
H Donors	2
TotalSurfaceArea	209.91
Relative PSA	0.334
PolarSurfaceArea	107.43
Druglikeness	-2.6407
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.6
Fragments	1
Non HAtoms	20
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	9
Sp3Atoms	8
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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1 - 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-ylamino)butanoate | 2 - 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-ylamino)butanoate

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