2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Formula:C18H17N3O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.

MolName	2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
MolecularFormula	C18H17N3O3S
Smiles	[O-][N+](c1cccc(/C=C/C(Nc2c3c(CCCC4)c4s2)NC3=O)c1)=O
InChI	InChI=1S/C18H17N3O3S/c22-17-16-13-6-1-2-7-14(13)25-18(16)20-15(19-17)9-8-11-4-3-5-12(10-11)21(23)24/h3-5,8-10,15,20H,1-2,6-7H2,(H,19,22)/t15-/m1/s1
InChIK	CLRSICUTZUQAKW-OAHLLOKOSA-N
TotalMolweight	355.417
Molweight	355.417
MonoisotopicMass	355.099062
CLogP	3.0472
CLogS	-5.4
H Acceptors	6
H Donors	2
TotalSurfaceArea	260.34
Relative PSA	0.33318
PolarSurfaceArea	115.19
Druglikeness	-5.4391
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.56
Fragments	1
Non HAtoms	25
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	1
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	6
Amides	1
AcidicOxygens	1
StereoCon	racemate

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1 - 2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

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