(E)-4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid

Formula:C17H16N3O4F3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid
MolecularFormula	C17H16N3O4F3S
Smiles	OC(Cn1nc(C(F)(F)F)cc1)CSc(cccc1)c1NC(/C=C/C(O)=O)=O
InChI	InChI=1S/C17H16F3N3O4S/c18-17(19,20)14-7-8-23(22-14)9-11(24)10-28-13-4-2-1-3-12(13)21-15(25)5-6-16(26)27/h1-8,11,24H,9-10H2,(H,21,25)(H,26,27)/t11-/m0/s1
InChIK	QIVKDUUHARQRMK-NSHDSACASA-N
TotalMolweight	415.391
Molweight	415.391
MonoisotopicMass	415.081361
CLogP	1.0534
CLogS	-2.902
H Acceptors	7
H Donors	3
TotalSurfaceArea	294.11
Relative PSA	0.33685
PolarSurfaceArea	129.75
Druglikeness	-6.6369
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	9
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon	racemate

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