(1E,6E)-1,7-bis(1,3-benzodioxol-5-yl)-4-(1,3-dithiepan-2-ylidene)hepta-1,6-diene-3,5-dione

Formula:C26H22O6S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (1E,6E)-1,7-bis(1,3-benzodioxol-5-yl)-4-(1,3-dithiepan-2-ylidene)hepta-1,6-diene-3,5-dione is not a drug-like molecule.

MolName	(1E,6E)-1,7-bis(1,3-benzodioxol-5-yl)-4-(1,3-dithiepan-2-ylidene)hepta-1,6-diene-3,5-dione
MolecularFormula	C26H22O6S2
Smiles	O=C(/C=C/c(cc1)cc2c1OCO2)C(C(/C=C/c(cc1)cc2c1OCO2)=O)=C1SCCCCS1
InChI	InChI=1S/C26H22O6S2/c27-19(7-3-17-5-9-21-23(13-17)31-15-29-21)25(26-33-11-1-2-12-34-26)20(28)8-4-18-6-10-22-24(14-18)32-16-30-22/h3-10,13-14H,1-2,11-12,15-16H2
InChIK	CKOZCRNIRBCAAN-UHFFFAOYSA-N
TotalMolweight	494.587
Molweight	494.587
MonoisotopicMass	494.08578
CLogP	6.434
CLogS	-7.201
H Acceptors	6
TotalSurfaceArea	361.48
Relative PSA	0.27957
PolarSurfaceArea	121.66
Druglikeness	0.41034
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	polar activated DB; twice activated DB
Shape Index	0.5
Fragments	1
Non HAtoms	34
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	12
Symmetricatoms	16
StereoCon

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1 - (1E,6E)-1,7-bis(1,3-benzodioxol-5-yl)-4-(1,3-dithiepan-2-ylidene)hepta-1,6-diene-3,5-dione | 2 - (1E,6E)-1,7-bis(1,3-benzodioxol-5-yl)-4-(1,3-dithiepan-2-ylidene)hepta-1,6-diene-3,5-dione

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