3,5-dichloro-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Formula:C17H10N3O5Cl3S Mutagenic:none Tumorigenic:none Reproductive Effective:high 3,5-dichloro-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid is a drug-like molecule.

MolName	3,5-dichloro-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
MolecularFormula	C17H10N3O5Cl3S
Smiles	[O-][N+](c(cc(/C=C/C(NC(Nc(c(C(O)=O)cc(Cl)c1)c1Cl)=S)=O)cc1)c1Cl)=O
InChI	InChI=1S/C17H10Cl3N3O5S/c18-9-6-10(16(25)26)15(12(20)7-9)22-17(29)21-14(24)4-2-8-1-3-11(19)13(5-8)23(27)28/h1-7H,(H,25,26)(H2,21,22,24,29)
InChIK	JSDMXTILGGLMGE-UHFFFAOYSA-N
TotalMolweight	474.707
Molweight	474.707
MonoisotopicMass	472.940673
CLogP	3.7002
CLogS	-6.724
H Acceptors	8
H Donors	3
TotalSurfaceArea	326.93
Relative PSA	0.36864
PolarSurfaceArea	156.34
Druglikeness	-5.4488
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	low
Nasty Functions	aromatic nitro; thio-amide/urea
Shape Index	0.55172
Fragments	1
Non HAtoms	29
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Amides	1
AcidicOxygens	2
StereoCon

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