(6E)-2-(1-adamantyl)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Formula:C23H22N4O3S Mutagenic:none Tumorigenic:none Reproductive Effective:high (6E)-2-(1-adamantyl)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.

MolName	(6E)-2-(1-adamantyl)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
MolecularFormula	C23H22N4O3S
Smiles	N=C(/C1=C\c(cc2)cc3c2OCO3)N2N=C(C3(CC(C4)C5)CC5CC4C3)SC2=NC1=O
InChI	InChI=1S/C23H22N4O3S/c24-19-16(6-12-1-2-17-18(7-12)30-11-29-17)20(28)25-22-27(19)26-21(31-22)23-8-13-3-14(9-23)5-15(4-13)10-23/h1-2,6-7,13-15,24H,3-5,8-11H2
InChIK	HYENIRSLCSHJEO-UHFFFAOYSA-N
TotalMolweight	434.519
Molweight	434.519
MonoisotopicMass	434.141261
CLogP	2.5687
CLogS	-4.702
H Acceptors	7
H Donors	1
TotalSurfaceArea	292.99
Relative PSA	0.31639
PolarSurfaceArea	112.64
Druglikeness	5.1241
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.48387
Fragments	1
Non HAtoms	31
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	2
Rings Closures	7
Small Rings	8
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	14
Symmetricatoms	6
BasicNitrogens	1
StereoCon

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1 - (6E)-2-(1-adamantyl)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6E)-2-(1-adamantyl)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

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