(5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Formula:C23H22N4O4S Mutagenic:high Tumorigenic:none Reproductive Effective:high (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.

MolName	(5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
MolecularFormula	C23H22N4O4S
Smiles	[O-][N+](c(cc1)ccc1-n1c(/C=C(/C(NC(N2CCC3=CCCCC3)=S)=O)\C2=O)ccc1)=O
InChI	InChI=1S/C23H22N4O4S/c28-21-20(22(29)26(23(32)24-21)14-12-16-5-2-1-3-6-16)15-19-7-4-13-25(19)17-8-10-18(11-9-17)27(30)31/h4-5,7-11,13,15H,1-3,6,12,14H2,(H,24,28,32)
InChIK	NLQLJYJMHHNRKZ-UHFFFAOYSA-N
TotalMolweight	450.518
Molweight	450.518
MonoisotopicMass	450.136176
CLogP	2.4383
CLogS	-6.555
H Acceptors	8
H Donors	1
TotalSurfaceArea	340.84
Relative PSA	0.31211
PolarSurfaceArea	132.25
Druglikeness	-5.9572
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro; thio-amide/urea
Shape Index	0.5625
Fragments	1
Non HAtoms	32
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	8
Symmetricatoms	2
Amides	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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1 - (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

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