(5E)-5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Formula:C27H29N3O2S Mutagenic:high Tumorigenic:none Reproductive Effective:high (5E)-5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.

MolName	(5E)-5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
MolecularFormula	C27H29N3O2S
Smiles	O=C(/C(/C(N1C2CCCCC2)=O)=C\c(cc2)cc3c2N(Cc2ccccc2)CCC3)NC1=S
InChI	InChI=1S/C27H29N3O2S/c31-25-23(26(32)30(27(33)28-25)22-11-5-2-6-12-22)17-20-13-14-24-21(16-20)10-7-15-29(24)18-19-8-3-1-4-9-19/h1,3-4,8-9,13-14,16-17,22H,2,5-7,10-12,15,18H2,(H,28,31,33)
InChIK	XFOGUUWYQGPFRT-UHFFFAOYSA-N
TotalMolweight	459.612
Molweight	459.612
MonoisotopicMass	459.198047
CLogP	4.3703
CLogS	-5.678
H Acceptors	5
H Donors	1
TotalSurfaceArea	353.84
Relative PSA	0.20529
PolarSurfaceArea	84.74
Druglikeness	0.077377
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; thio-amide/urea
Shape Index	0.54545
Fragments	1
Non HAtoms	33
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	12
Symmetricatoms	4
Amides	2
Amines	1
Aromatic Amines	1
StereoCon

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1 - (5E)-5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5E)-5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione

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