[2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate

Formula:C23H15N3O8S Mutagenic:none Tumorigenic:high Reproductive Effective:high [2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is not a drug-like molecule.

MolName	[2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
MolecularFormula	C23H15N3O8S
Smiles	[O-][N+](c(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cccc2)c2OS(c2ccccc2)(=O)=O)=O)C1=O)=O
InChI	InChI=1S/C23H15N3O8S/c27-21-19(22(28)25(23(29)24-21)16-10-12-17(13-11-16)26(30)31)14-15-6-4-5-9-20(15)34-35(32,33)18-7-2-1-3-8-18/h1-14H,(H,24,27,29)
InChIK	CMBQSKJNKMXCOR-UHFFFAOYSA-N
TotalMolweight	493.451
Molweight	493.451
MonoisotopicMass	493.057987
CLogP	2.1127
CLogS	-5.121
H Acceptors	11
H Donors	1
TotalSurfaceArea	341.25
Relative PSA	0.36082
PolarSurfaceArea	164.05
Druglikeness	-10.977
Mutagenic	none
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.51429
Fragments	1
Non HAtoms	35
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	3
Symmetricatoms	5
Amides	2
AcidicOxygens	1
StereoCon

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1 - [2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate | 2 - [2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate

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