1-(1H-indol-3-yl)-2-[(E)-2-(2-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline

Formula:C25H19N3O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(1H-indol-3-yl)-2-[(E)-2-(2-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline is a drug-like molecule.

MolName	1-(1H-indol-3-yl)-2-[(E)-2-(2-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline
MolecularFormula	C25H19N3O4S
Smiles	[O-][N+](c1c(/C=C/S(N(C2c3c[nH]c4c3cccc4)C=Cc3c2cccc3)(=O)=O)cccc1)=O
InChI	InChI=1S/C25H19N3O4S/c29-28(30)24-12-6-2-8-19(24)14-16-33(31,32)27-15-13-18-7-1-3-9-20(18)25(27)22-17-26-23-11-5-4-10-21(22)23/h1-17,25-26H/t25-/m1/s1
InChIK	BQZRQXSWXUCSMH-RUZDIDTESA-N
TotalMolweight	457.509
Molweight	457.509
MonoisotopicMass	457.109627
CLogP	3.8633
CLogS	-6.689
H Acceptors	7
H Donors	1
TotalSurfaceArea	331.5
Relative PSA	0.23089
PolarSurfaceArea	107.37
Druglikeness	-4.1329
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.42424
Fragments	1
Non HAtoms	33
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	21
Sp3Atoms	3
Symmetricatoms	1
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon	racemate

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