(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile

Formula:C22H12N4O5S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile
MolecularFormula	C22H12N4O5S2
Smiles	N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1)ccc1Oc(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O
InChI	InChI=1S/C22H12N4O5S2/c23-13-17(32-22-24-18-3-1-2-4-21(18)33-22)11-14-5-8-16(9-6-14)31-20-10-7-15(25(27)28)12-19(20)26(29)30/h1-12H
InChIK	WNTYVAGDMPICHL-UHFFFAOYSA-N
TotalMolweight	476.492
Molweight	476.492
MonoisotopicMass	476.024911
CLogP	3.939
CLogS	-8.727
H Acceptors	9
TotalSurfaceArea	343.33
Relative PSA	0.38802
PolarSurfaceArea	191.09
Druglikeness	-8.6014
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.57576
Fragments	1
Non HAtoms	33
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	21
Sp3Atoms	4
Symmetricatoms	2
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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