N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

Formula:C33H32N5O3ClS Mutagenic:none Tumorigenic:high Reproductive Effective:none N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide is not a drug-like molecule.

MolName	N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
MolecularFormula	C33H32N5O3ClS
Smiles	O=C(c1ccc(CSc2nc(N3CCN(C/C=C/c4ccccc4)CC3)cc(Cl)n2)cc1)NCc(cc1)cc2c1OCO2
InChI	InChI=1S/C33H32ClN5O3S/c34-30-20-31(39-17-15-38(16-18-39)14-4-7-24-5-2-1-3-6-24)37-33(36-30)43-22-25-8-11-27(12-9-25)32(40)35-21-26-10-13-28-29(19-26)42-23-41-28/h1-13,19-20H,14-18,21-23H2,(H,35,40)
InChIK	UYFILGBAYKBPCA-UHFFFAOYSA-N
TotalMolweight	614.168
Molweight	614.168
MonoisotopicMass	613.191437
CLogP	6.2807
CLogS	-7.318
H Acceptors	8
H Donors	1
TotalSurfaceArea	462.36
Relative PSA	0.19688
PolarSurfaceArea	105.12
Druglikeness	6.9412
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.65116
Fragments	1
Non HAtoms	43
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	10
Rings Closures	6
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	12
Symmetricatoms	6
Amides	1
Amines	1
AlkylAmines	1
Aromatic Nitrogens	2
BasicNitrogens	1
StereoCon

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1 - N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide | 2 - N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

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