5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Formula:C13H9N3O4S Mutagenic:high Tumorigenic:none Reproductive Effective:high 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.

MolName	5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
MolecularFormula	C13H9N3O4S
Smiles	[O-][N+](c1ccc(/C=C/C=C(C(NC(N2)=S)=O)C2=O)cc1)=O
InChI	InChI=1S/C13H9N3O4S/c17-11-10(12(18)15-13(21)14-11)3-1-2-8-4-6-9(7-5-8)16(19)20/h1-7H,(H2,14,15,17,18,21)
InChIK	ASHTWBZQBQOVFH-UHFFFAOYSA-N
TotalMolweight	303.297
Molweight	303.297
MonoisotopicMass	303.031377
CLogP	0.5028
CLogS	-3.26
H Acceptors	7
H Donors	2
TotalSurfaceArea	225.77
Relative PSA	0.47579
PolarSurfaceArea	136.11
Druglikeness	-2.1734
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro; thio-amide/urea
Shape Index	0.66667
Fragments	1
Non HAtoms	21
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	2
Symmetricatoms	5
Amides	2
AcidicOxygens	1
StereoCon

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