2-bromo-4-nitro-6-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenolate

Formula:C15H9N5O3BrS Mutagenic:high Tumorigenic:none Reproductive Effective:high 2-bromo-4-nitro-6-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenolate is a drug-like molecule.

MolName	2-bromo-4-nitro-6-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenolate
MolecularFormula	C15H9N5O3BrS
Smiles	[O-]c(c(/C=N\N(C(c1ccccc1)=NN1)C1=S)cc([N+]([O-])=O)c1)c1Br
InChI	InChI=1S/C15H10BrN5O3S/c16-12-7-11(21(23)24)6-10(13(12)22)8-17-20-14(18-19-15(20)25)9-4-2-1-3-5-9/h1-8,22H,(H,19,25)/p-1
InChIK	UVQZGPPDBVHAND-UHFFFAOYSA-M
TotalMolweight	419.238
Molweight	419.238
MonoisotopicMass	417.960946
CLogP	1.1749
CLogS	-5.449
H Acceptors	8
H Donors	1
TotalSurfaceArea	271.55
Relative PSA	0.40777
PolarSurfaceArea	140.96
Druglikeness	-3.4335
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.52
Fragments	1
Non HAtoms	25
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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