(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile

Formula:C21H13N3S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
MolecularFormula	C21H13N3S2
Smiles	C#CCn1c(cccc2)c2c(/C=C(\C#N)/Sc2nc(cccc3)c3s2)c1
InChI	InChI=1S/C21H13N3S2/c1-2-11-24-14-15(17-7-3-5-9-19(17)24)12-16(13-22)25-21-23-18-8-4-6-10-20(18)26-21/h1,3-10,12,14H,11H2
InChIK	CMXYMKXBEDKWSP-UHFFFAOYSA-N
TotalMolweight	371.487
Molweight	371.487
MonoisotopicMass	371.055087
CLogP	4.4357
CLogS	-6.027
H Acceptors	3
TotalSurfaceArea	287.6
Relative PSA	0.24079
PolarSurfaceArea	95.15
Druglikeness	-1.2369
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.53846
Fragments	1
Non HAtoms	26
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	18
Sp3Atoms	2
Aromatic Nitrogens	2
StereoCon

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