5-amino-6-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-cyclohexyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Formula:C18H17N4O2BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none 5-amino-6-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-cyclohexyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.

MolName	5-amino-6-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-cyclohexyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
MolecularFormula	C18H17N4O2BrS
Smiles	NC(N1N=C(C2CCCCC2)SC1=N1)=C(/C=C(\C=C(C=C2)Br)/C2=O)C1=O
InChI	InChI=1S/C18H17BrN4O2S/c19-12-6-7-14(24)11(8-12)9-13-15(20)23-18(21-16(13)25)26-17(22-23)10-4-2-1-3-5-10/h6-10H,1-5,20H2
InChIK	QFAKMKQNDMLDCO-UHFFFAOYSA-N
TotalMolweight	433.329
Molweight	433.329
MonoisotopicMass	432.025557
CLogP	2.084
CLogS	-5.382
H Acceptors	6
H Donors	1
TotalSurfaceArea	276.02
Relative PSA	0.30943
PolarSurfaceArea	113.42
Druglikeness	-4.398
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB
Shape Index	0.53846
Fragments	1
Non HAtoms	26
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	2
Rings Closures	4
Small Rings	4
Sp3Atoms	7
Symmetricatoms	2
BasicNitrogens	1
StereoCon

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1 - 5-amino-6-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-cyclohexyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - 5-amino-6-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-cyclohexyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

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