2-nitro-4-[(E)-[2-[4-(2-nitrophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate

Formula:C20H17N5O6S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-nitro-4-[(E)-[2-[4-(2-nitrophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate is not a drug-like molecule.

MolName	2-nitro-4-[(E)-[2-[4-(2-nitrophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate
MolecularFormula	C20H17N5O6S
Smiles	[O-]c(ccc(/C=C1/SC(N(CC2)CC[NH+]2c(cccc2)c2[N+]([O-])=O)=NC1=O)c1)c1[N+]([O-])=O
InChI	InChI=1S/C20H17N5O6S/c26-17-6-5-13(11-16(17)25(30)31)12-18-19(27)21-20(32-18)23-9-7-22(8-10-23)14-3-1-2-4-15(14)24(28)29/h1-6,11-12,26H,7-10H2
InChIK	LETJXKGJEHKCNH-UHFFFAOYSA-N
TotalMolweight	455.45
Molweight	455.45
MonoisotopicMass	455.089955
CLogP	-1.2275
CLogS	-4.881
H Acceptors	11
H Donors	1
TotalSurfaceArea	333.49
Relative PSA	0.41471
PolarSurfaceArea	177.11
Druglikeness	-0.8228
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.53125
Fragments	1
Non HAtoms	32
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	9
Symmetricatoms	2
Amines	1
Aromatic Amines	1
BasicNitrogens	1
AcidicOxygens	2
StereoCon

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1 - 2-nitro-4-[(E)-[2-[4-(2-nitrophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate | 2 - 2-nitro-4-[(E)-[2-[4-(2-nitrophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate

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