3,5-diiodo-2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid

Formula:C17H12N2O3I2S Mutagenic:none Tumorigenic:none Reproductive Effective:high 3,5-diiodo-2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid is not a drug-like molecule.

MolName	3,5-diiodo-2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid
MolecularFormula	C17H12N2O3I2S
Smiles	OC(c1cc(I)cc(I)c1NC(NC(/C=C/c1ccccc1)=O)=S)=O
InChI	InChI=1S/C17H12I2N2O3S/c18-11-8-12(16(23)24)15(13(19)9-11)21-17(25)20-14(22)7-6-10-4-2-1-3-5-10/h1-9H,(H,23,24)(H2,20,21,22,25)
InChIK	BXANBRHUVSWGBO-UHFFFAOYSA-N
TotalMolweight	578.159
Molweight	578.159
MonoisotopicMass	577.865809
CLogP	3.678
CLogS	-6.088
H Acceptors	5
H Donors	3
TotalSurfaceArea	309.56
Relative PSA	0.29106
PolarSurfaceArea	110.52
Druglikeness	0.017845
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	thio-amide/urea
Shape Index	0.6
Fragments	1
Non HAtoms	25
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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