N-[(E)-1,2,3,4,4a,11b-hexahydrobenzo[d][1]benzothiepin-7-ylideneamino]-2,4-dinitroaniline

Formula:C20H20N4O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none N-[(E)-1,2,3,4,4a,11b-hexahydrobenzo[d][1]benzothiepin-7-ylideneamino]-2,4-dinitroaniline is a drug-like molecule.

MolName	N-[(E)-1,2,3,4,4a,11b-hexahydrobenzo[d][1]benzothiepin-7-ylideneamino]-2,4-dinitroaniline
MolecularFormula	C20H20N4O4S
Smiles	[O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(/CSC1C2CCCC1)\c1c2cccc1)=O
InChI	InChI=1S/C20H20N4O4S/c25-23(26)13-9-10-17(19(11-13)24(27)28)21-22-18-12-29-20-8-4-3-7-16(20)14-5-1-2-6-15(14)18/h1-2,5-6,9-11,16,20-21H,3-4,7-8,12H2
InChIK	MNSQHLWZCNELEF-UHFFFAOYSA-N
TotalMolweight	412.469
Molweight	412.469
MonoisotopicMass	412.120526
CLogP	4.9972
CLogS	-6.275
H Acceptors	8
H Donors	1
TotalSurfaceArea	299.08
Relative PSA	0.33871
PolarSurfaceArea	141.33
Druglikeness	-6.9015
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.48276
Fragments	1
Non HAtoms	29
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	2
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
AcidicOxygens	2
StereoCon	unknown chirality

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1 - N-[(E)-1,2,3,4,4a,11b-hexahydrobenzo[d][1]benzothiepin-7-ylideneamino]-2,4-dinitroaniline | 2 - N-[(E)-1,2,3,4,4a,11b-hexahydrobenzo[d][1]benzothiepin-7-ylideneamino]-2,4-dinitroaniline

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