ethyl 3-[[2-[[5-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Formula:C27H31N5O6S Mutagenic:none Tumorigenic:none Reproductive Effective:none ethyl 3-[[2-[[5-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is not a drug-like molecule.

MolName	ethyl 3-[[2-[[5-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
MolecularFormula	C27H31N5O6S
Smiles	CCn1c(SCC(Nc2cc(C(OCC)=O)ccc2)=O)nnc1CNC(/C=C/c(cc1)cc(OC)c1OC)=O
InChI	InChI=1S/C27H31N5O6S/c1-5-32-23(16-28-24(33)13-11-18-10-12-21(36-3)22(14-18)37-4)30-31-27(32)39-17-25(34)29-20-9-7-8-19(15-20)26(35)38-6-2/h7-15H,5-6,16-17H2,1-4H3,(H,28,33)(H,29,34)
InChIK	NJYPQHIMKLPABR-UHFFFAOYSA-N
TotalMolweight	553.638
Molweight	553.638
MonoisotopicMass	553.199505
CLogP	2.6756
CLogS	-3.516
H Acceptors	11
H Donors	2
TotalSurfaceArea	433.74
Relative PSA	0.31895
PolarSurfaceArea	158.97
Druglikeness	-0.55359
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.64103
Fragments	1
Non HAtoms	39
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	14
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	12
Amides	2
Aromatic Nitrogens	3
StereoCon

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1 - ethyl 3-[[2-[[5-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate | 2 - ethyl 3-[[2-[[5-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Request More Details | ethyl 3-[[2-[[5-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

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