(E)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

Formula:C23H23N5O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
MolecularFormula	C23H23N5O3S
Smiles	[O-][N+](c1ccc(/C=C/C(N(CCC2)CCN2c2nc(Cc3ccccc3)ns2)=O)cc1)=O
InChI	InChI=1S/C23H23N5O3S/c29-22(12-9-18-7-10-20(11-8-18)28(30)31)26-13-4-14-27(16-15-26)23-24-21(25-32-23)17-19-5-2-1-3-6-19/h1-3,5-12H,4,13-17H2
InChIK	KIWQAKGDDLRRCW-UHFFFAOYSA-N
TotalMolweight	449.534
Molweight	449.534
MonoisotopicMass	449.15216
CLogP	3.9487
CLogS	-3.427
H Acceptors	8
TotalSurfaceArea	343.82
Relative PSA	0.27008
PolarSurfaceArea	123.39
Druglikeness	-1.597
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.65625
Fragments	1
Non HAtoms	32
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	7
Symmetricatoms	4
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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1 - (E)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one | 2 - (E)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

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