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

Formula:C20H18N4O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-nitro-4-[(E)-[4-oxo-2-(4-phenylpiperazin-4-ium-1-yl)-1,3-thiazol-5-ylidene]methyl]phenolate is a drug-like molecule.

MolName	2-nitro-4-[(E)-[4-oxo-2-(4-phenylpiperazin-4-ium-1-yl)-1,3-thiazol-5-ylidene]methyl]phenolate
MolecularFormula	C20H18N4O4S
Smiles	[O-]c(ccc(/C=C1/SC(N(CC2)CC[NH+]2c2ccccc2)=NC1=O)c1)c1[N+]([O-])=O
InChI	InChI=1S/C20H18N4O4S/c25-17-7-6-14(12-16(17)24(27)28)13-18-19(26)21-20(29-18)23-10-8-22(9-11-23)15-4-2-1-3-5-15/h1-7,12-13,25H,8-11H2
InChIK	NLUOXRLVMCDWSA-UHFFFAOYSA-N
TotalMolweight	410.453
Molweight	410.453
MonoisotopicMass	410.104876
CLogP	-0.3059
CLogS	-4.421
H Acceptors	8
H Donors	1
TotalSurfaceArea	309.82
Relative PSA	0.3482
PolarSurfaceArea	131.29
Druglikeness	-0.8228
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.58621
Fragments	1
Non HAtoms	29
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	4
Amines	1
Aromatic Amines	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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

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