2-[[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoate

Formula:C15H11N3O4Cl3S Mutagenic:high Tumorigenic:low Reproductive Effective:high 2-[[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoate is a drug-like molecule.

MolName	2-[[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoate
MolecularFormula	C15H11N3O4Cl3S
Smiles	[O-]C(c(cccc1)c1NC(N[C@H](C(Cl)(Cl)Cl)NC(c1ccco1)=O)=S)=O
InChI	InChI=1S/C15H12Cl3N3O4S/c16-15(17,18)13(20-11(22)10-6-3-7-25-10)21-14(26)19-9-5-2-1-4-8(9)12(23)24/h1-7,13H,(H,20,22)(H,23,24)(H2,19,21,26)/p-1/t13-/m1/s1
InChIK	OQBWQDBANSEVKC-CYBMUJFWSA-M
TotalMolweight	435.694
Molweight	435.694
MonoisotopicMass	433.953583
CLogP	0.6841
CLogS	-4.675
H Acceptors	7
H Donors	3
TotalSurfaceArea	302
Relative PSA	0.38692
PolarSurfaceArea	138.52
Druglikeness	1.9921
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	high
Nasty Functions	methanediamine; thio-amide/urea
Shape Index	0.5
Fragments	1
Non HAtoms	26
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	4
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon	this enantiomer

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1 - 2-[[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoate | 2 - 2-[[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoate

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