(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

Formula:C29H23N5O3S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
MolecularFormula	C29H23N5O3S2
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1S(N1CCOCC1)(=O)=O
InChI	InChI=1S/C29H23N5O3S2/c30-19-22(29-31-26-8-4-5-9-27(26)38-29)18-23-20-34(24-6-2-1-3-7-24)32-28(23)21-10-12-25(13-11-21)39(35,36)33-14-16-37-17-15-33/h1-13,18,20H,14-17H2
InChIK	ZJNWYSMKVPSJFF-UHFFFAOYSA-N
TotalMolweight	553.666
Molweight	553.666
MonoisotopicMass	553.12423
CLogP	3.3016
CLogS	-4.612
H Acceptors	8
TotalSurfaceArea	406.64
Relative PSA	0.25787
PolarSurfaceArea	137.73
Druglikeness	1.6078
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.46154
Fragments	1
Non HAtoms	39
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	26
Sp3Atoms	6
Symmetricatoms	7
Amides	1
Aromatic Nitrogens	3
StereoCon

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