N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]-1,3-benzodioxole-5-carboxamide

Formula:C22H24N3O3S Mutagenic:none Tumorigenic:none Reproductive Effective:high N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.

MolName	N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]-1,3-benzodioxole-5-carboxamide
MolecularFormula	C22H24N3O3S
Smiles	O=C(c(cc1)cc2c1OCO2)NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S
InChI	InChI=1S/C22H23N3O3S/c26-21(18-8-9-19-20(15-18)28-16-27-19)23-22(29)25-13-11-24(12-14-25)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2,(H,23,26,29)/p+1
InChIK	HAOBAARHTNHQJH-UHFFFAOYSA-O
TotalMolweight	410.517
Molweight	410.517
MonoisotopicMass	410.153837
CLogP	1.8067
CLogS	-3.924
H Acceptors	6
H Donors	2
TotalSurfaceArea	331.64
Relative PSA	0.28235
PolarSurfaceArea	87.33
Druglikeness	2.5671
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	thio-amide/urea
Shape Index	0.65517
Fragments	1
Non HAtoms	29
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	4
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon

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