1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

Formula:C20H17N5OS Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is a drug-like molecule.

MolName	1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
MolecularFormula	C20H17N5OS
Smiles	O=C(CSc1nnc(c(cccc2)c2[nH]2)c2n1)N(CC1)Cc2c1cccc2
InChI	InChI=1S/C20H17N5OS/c26-17(25-10-9-13-5-1-2-6-14(13)11-25)12-27-20-22-19-18(23-24-20)15-7-3-4-8-16(15)21-19/h1-8H,9-12H2,(H,21,22,24)
InChIK	RBCXYZNCNCPLLL-UHFFFAOYSA-N
TotalMolweight	375.455
Molweight	375.455
MonoisotopicMass	375.11538
CLogP	2.7033
CLogS	-4.553
H Acceptors	6
H Donors	1
TotalSurfaceArea	275.15
Relative PSA	0.29431
PolarSurfaceArea	100.07
Druglikeness	3.9891
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.59259
Fragments	1
Non HAtoms	27
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	3
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	19
Sp3Atoms	5
Amides	1
Aromatic Nitrogens	4
StereoCon

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1 - 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone | 2 - 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

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