(E)-N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide

Formula:C21H19N5O2Cl2S Mutagenic:none Tumorigenic:high Reproductive Effective:none (E)-N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide is a drug-like molecule.

MolName	(E)-N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
MolecularFormula	C21H19N5O2Cl2S
Smiles	Cn1c(SCC(Nc(cccc2)c2Cl)=O)nnc1CNC(/C=C/c(cccc1)c1Cl)=O
InChI	InChI=1S/C21H19Cl2N5O2S/c1-28-18(12-24-19(29)11-10-14-6-2-3-7-15(14)22)26-27-21(28)31-13-20(30)25-17-9-5-4-8-16(17)23/h2-11H,12-13H2,1H3,(H,24,29)(H,25,30)
InChIK	RDEKYJQHMSWHMU-UHFFFAOYSA-N
TotalMolweight	476.387
Molweight	476.387
MonoisotopicMass	475.063649
CLogP	3.4523
CLogS	-4.506
H Acceptors	7
H Donors	2
TotalSurfaceArea	352.53
Relative PSA	0.27033
PolarSurfaceArea	114.21
Druglikeness	3.2073
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	low
Nasty Functions
Shape Index	0.64516
Fragments	1
Non HAtoms	31
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	4
Amides	2
Aromatic Nitrogens	3
StereoCon

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1 - (E)-N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide | 2 - (E)-N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide

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