(2S)-3-amino-2-[2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-3-enenitrile

Formula:C15H14N5O2BrS Mutagenic:none Tumorigenic:none Reproductive Effective:high (2S)-3-amino-2-[2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-3-enenitrile is a drug-like molecule.

MolName	(2S)-3-amino-2-[2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-3-enenitrile
MolecularFormula	C15H14N5O2BrS
Smiles	C=C([C@H](C(CSc1n[nH]c(COc(cc2)ccc2Br)n1)=O)C#N)N
InChI	InChI=1S/C15H14BrN5O2S/c1-9(18)12(6-17)13(22)8-24-15-19-14(20-21-15)7-23-11-4-2-10(16)3-5-11/h2-5,12H,1,7-8,18H2,(H,19,20,21)/t12-/m1/s1
InChIK	WIQSZIWRBUCYHR-GFCCVEGCSA-N
TotalMolweight	408.279
Molweight	408.279
MonoisotopicMass	407.005156
CLogP	1.6327
CLogS	-3.59
H Acceptors	7
H Donors	2
TotalSurfaceArea	276.98
Relative PSA	0.38014
PolarSurfaceArea	142.98
Druglikeness	-6.1
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.66667
Fragments	1
Non HAtoms	24
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	8
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	6
Symmetricatoms	2
Aromatic Nitrogens	3
BasicNitrogens	1
StereoCon	this enantiomer

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1 - (2S)-3-amino-2-[2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-3-enenitrile | 2 - (2S)-3-amino-2-[2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-3-enenitrile

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