(E)-3-(3-nitro-4-piperidin-1-ylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

Formula:C22H20N4O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(3-nitro-4-piperidin-1-ylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is a drug-like molecule.

MolName	(E)-3-(3-nitro-4-piperidin-1-ylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
MolecularFormula	C22H20N4O5S
Smiles	[O-][N+](c(cc(/C=C(\C(O)=O)/Sc1nnc(-c2ccccc2)o1)cc1)c1N1CCCCC1)=O
InChI	InChI=1S/C22H20N4O5S/c27-21(28)19(32-22-24-23-20(31-22)16-7-3-1-4-8-16)14-15-9-10-17(18(13-15)26(29)30)25-11-5-2-6-12-25/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,27,28)
InChIK	MKDWLZRXXLQYFP-UHFFFAOYSA-N
TotalMolweight	452.49
Molweight	452.49
MonoisotopicMass	452.115441
CLogP	3.3414
CLogS	-6.951
H Acceptors	9
H Donors	1
TotalSurfaceArea	335.56
Relative PSA	0.33869
PolarSurfaceArea	150.58
Druglikeness	-2.0411
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.5625
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	9
Symmetricatoms	4
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	2
AcidicOxygens	2
StereoCon

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