N-[(1E,3Z)-4-bromo-3,4-dichloro-2-nitro-1-phenylsulfanylbuta-1,3-dienyl]aniline

Formula:C16H11N2O2BrCl2S Mutagenic:high Tumorigenic:high Reproductive Effective:none N-[(1E,3Z)-4-bromo-3,4-dichloro-2-nitro-1-phenylsulfanylbuta-1,3-dienyl]aniline is not a drug-like molecule.

MolName	N-[(1E,3Z)-4-bromo-3,4-dichloro-2-nitro-1-phenylsulfanylbuta-1,3-dienyl]aniline
MolecularFormula	C16H11N2O2BrCl2S
Smiles	[O-][N+](/C(/C(/Cl)=C(\Cl)/Br)=C(\Nc1ccccc1)/Sc1ccccc1)=O
InChI	InChI=1S/C16H11BrCl2N2O2S/c17-15(19)13(18)14(21(22)23)16(20-11-7-3-1-4-8-11)24-12-9-5-2-6-10-12/h1-10,20H
InChIK	ARSCUBGELNRXHH-UHFFFAOYSA-N
TotalMolweight	446.151
Molweight	446.151
MonoisotopicMass	443.910163
CLogP	5.9007
CLogS	-6.978
H Acceptors	4
H Donors	1
TotalSurfaceArea	280.95
Relative PSA	0.21132
PolarSurfaceArea	83.15
Druglikeness	-8.2081
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	allyl/benzyl chloride; 1,1-dihalo-alkene; 1,2-dihalo-alkene
Shape Index	0.45833
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	4
AcidicOxygens	1
StereoCon

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