(E)-N-(2-adamantylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide

Formula:C20H23N3O3S Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-N-(2-adamantylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.

MolName	(E)-N-(2-adamantylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
MolecularFormula	C20H23N3O3S
Smiles	[O-][N+](c1cccc(/C=C/C(NC(NC2C3CC(C4)CC2CC4C3)=S)=O)c1)=O
InChI	InChI=1S/C20H23N3O3S/c24-18(5-4-12-2-1-3-17(11-12)23(25)26)21-20(27)22-19-15-7-13-6-14(9-15)10-16(19)8-13/h1-5,11,13-16,19H,6-10H2,(H2,21,22,24,27)
InChIK	NNOVHWJITCJIFR-UHFFFAOYSA-N
TotalMolweight	385.487
Molweight	385.487
MonoisotopicMass	385.146012
CLogP	2.7349
CLogS	-5.382
H Acceptors	6
H Donors	2
TotalSurfaceArea	287.61
Relative PSA	0.32815
PolarSurfaceArea	119.04
Druglikeness	-4.8517
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; thio-amide/urea
Shape Index	0.59259
Fragments	1
Non HAtoms	27
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	4
Small Rings	5
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	12
Symmetricatoms	5
Amides	1
AcidicOxygens	1
StereoCon

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