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

Formula:C24H20N2O6S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (1E,6E)-4-(1,3-dithiepan-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione is a drug-like molecule.

MolName	(1E,6E)-4-(1,3-dithiepan-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione
MolecularFormula	C24H20N2O6S2
Smiles	[O-][N+](c1cccc(/C=C/C(C(C(/C=C/c2cc([N+]([O-])=O)ccc2)=O)=C2SCCCCS2)=O)c1)=O
InChI	InChI=1S/C24H20N2O6S2/c27-21(11-9-17-5-3-7-19(15-17)25(29)30)23(24-33-13-1-2-14-34-24)22(28)12-10-18-6-4-8-20(16-18)26(31)32/h3-12,15-16H,1-2,13-14H2
InChIK	KPIIVGABXXSDFU-UHFFFAOYSA-N
TotalMolweight	496.563
Molweight	496.563
MonoisotopicMass	496.076278
CLogP	4.368
CLogS	-6.699
H Acceptors	8
TotalSurfaceArea	368.3
Relative PSA	0.33098
PolarSurfaceArea	176.38
Druglikeness	-4.6368
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; twice activated DB; aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	34
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	16
AcidicOxygens	2
StereoCon

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