(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione

Formula:C22H18O4S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione is a drug-like molecule.

MolName	(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
MolecularFormula	C22H18O4S2
Smiles	Oc1cccc(/C=C/C(C(C(/C=C/c2cc(O)ccc2)=O)=C2SCCS2)=O)c1
InChI	InChI=1S/C22H18O4S2/c23-17-5-1-3-15(13-17)7-9-19(25)21(22-27-11-12-28-22)20(26)10-8-16-4-2-6-18(24)14-16/h1-10,13-14,23-24H,11-12H2
InChIK	QKCDLOIEBFMJMW-UHFFFAOYSA-N
TotalMolweight	410.513
Molweight	410.513
MonoisotopicMass	410.06465
CLogP	4.8358
CLogS	-4.647
H Acceptors	4
H Donors	2
TotalSurfaceArea	306.14
Relative PSA	0.28503
PolarSurfaceArea	125.2
Druglikeness	-2.548
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; twice activated DB
Shape Index	0.53571
Fragments	1
Non HAtoms	28
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
Symmetricatoms	13
StereoCon

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