(E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

Formula:C17H12N4O4ClFS Mutagenic:high Tumorigenic:none Reproductive Effective:high (E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is a drug-like molecule.

MolName	(E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
MolecularFormula	C17H12N4O4ClFS
Smiles	[O-][N+](c(cc(cc1)C(NNC(NC(/C=C/c(cc2)ccc2F)=O)=S)=O)c1Cl)=O
InChI	InChI=1S/C17H12ClFN4O4S/c18-13-7-4-11(9-14(13)23(26)27)16(25)21-22-17(28)20-15(24)8-3-10-1-5-12(19)6-2-10/h1-9H,(H,21,25)(H2,20,22,24,28)
InChIK	WTIBGVCPBKRLDS-UHFFFAOYSA-N
TotalMolweight	422.823
Molweight	422.823
MonoisotopicMass	422.025181
CLogP	1.9144
CLogS	-5.735
H Acceptors	8
H Donors	3
TotalSurfaceArea	307.55
Relative PSA	0.38654
PolarSurfaceArea	148.14
Druglikeness	-5.2349
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; thio-amide/urea
Shape Index	0.64286
Fragments	1
Non HAtoms	28
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	5
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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