[(E)-[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2-chloroacetate

Formula:C18H16N3O5ClS2 Mutagenic:high Tumorigenic:high Reproductive Effective:high [(E)-[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2-chloroacetate is a drug-like molecule.

MolName	[(E)-[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2-chloroacetate
MolecularFormula	C18H16N3O5ClS2
Smiles	N/C(/c(cc1)cc([N+]([O-])=O)c1Oc1ccc(C2SCCS2)cc1)=N/OC(CCl)=O
InChI	InChI=1S/C18H16ClN3O5S2/c19-10-16(23)27-21-17(20)12-3-6-15(14(9-12)22(24)25)26-13-4-1-11(2-5-13)18-28-7-8-29-18/h1-6,9,18H,7-8,10H2,(H2,20,21)
InChIK	IKVPKJNQSXAQIB-UHFFFAOYSA-N
TotalMolweight	453.926
Molweight	453.926
MonoisotopicMass	453.021989
CLogP	2.9552
CLogS	-6.681
H Acceptors	8
H Donors	1
TotalSurfaceArea	316.61
Relative PSA	0.3955
PolarSurfaceArea	170.33
Druglikeness	-11.939
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.62069
Fragments	1
Non HAtoms	29
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	9
Symmetricatoms	4
AcidicOxygens	1
StereoCon

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1 - [(E)-[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2-chloroacetate | 2 - [(E)-[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2-chloroacetate

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