(E)-5-(1,3-benzodioxol-5-yl)-2-(1,3-dithiepan-2-ylidene)-3-oxopent-4-enoate

Formula:C17H15O5S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-5-(1,3-benzodioxol-5-yl)-2-(1,3-dithiepan-2-ylidene)-3-oxopent-4-enoate is a drug-like molecule.

MolName	(E)-5-(1,3-benzodioxol-5-yl)-2-(1,3-dithiepan-2-ylidene)-3-oxopent-4-enoate
MolecularFormula	C17H15O5S2
Smiles	[O-]C(C(C(/C=C/c(cc1)cc2c1OCO2)=O)=C1SCCCCS1)=O
InChI	InChI=1S/C17H16O5S2/c18-12(15(16(19)20)17-23-7-1-2-8-24-17)5-3-11-4-6-13-14(9-11)22-10-21-13/h3-6,9H,1-2,7-8,10H2,(H,19,20)/p-1
InChIK	VGIQTUQZIRKCOT-UHFFFAOYSA-M
TotalMolweight	363.433
Molweight	363.433
MonoisotopicMass	363.03609
CLogP	1.7959
CLogS	-4.503
H Acceptors	5
TotalSurfaceArea	262.49
Relative PSA	0.36321
PolarSurfaceArea	126.26
Druglikeness	0.8445
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	polar activated DB; twice activated DB
Shape Index	0.54167
Fragments	1
Non HAtoms	24
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	10
Symmetricatoms	3
AcidicOxygens	1
StereoCon

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