ZINC 12

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ZINC Item

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52371098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-(1,4-thiazepan-4-ylme…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.17	4.56	-96.75	4	3	2	41	232.393	3	↓ MOL2 SDF SMILES Flexibase

52371099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5R)-5-(1,4-thiazepan-4-ylme…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.17	4.36	-93.68	4	3	2	41	232.393	3	↓ MOL2 SDF SMILES Flexibase

52371141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5R)-5-(1,4-thiaz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.15	6.23	-93.84	3	3	2	30	246.42	4	↓ MOL2 SDF SMILES Flexibase

52371142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5R)-5-(1,4-thiaz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.15	6.32	-94.68	3	3	2	30	246.42	4	↓ MOL2 SDF SMILES Flexibase

52371143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5S)-5-(1,4-thiaz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.15	6.16	-93.02	3	3	2	30	246.42	4	↓ MOL2 SDF SMILES Flexibase

52371144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5S)-5-(1,4-thiaz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.15	6.25	-93.95	3	3	2	30	246.42	4	↓ MOL2 SDF SMILES Flexibase

52371145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	7.08	-93.59	3	3	2	30	260.447	5	↓ MOL2 SDF SMILES Flexibase

52371146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	7.17	-94.31	3	3	2	30	260.447	5	↓ MOL2 SDF SMILES Flexibase

52371147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	7.01	-92.92	3	3	2	30	260.447	5	↓ MOL2 SDF SMILES Flexibase

52371148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	7.1	-93.61	3	3	2	30	260.447	5	↓ MOL2 SDF SMILES Flexibase

52371149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5R)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	7.85	-95.28	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

52371150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5R)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	7.92	-96.04	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

52371151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5S)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	7.76	-94.44	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

52371152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5S)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	7.86	-95.35	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

52371153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5R)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	7.61	-92.83	3	3	2	30	274.474	5	↓ MOL2 SDF SMILES Flexibase

52371154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5R)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	7.69	-93.91	3	3	2	30	274.474	5	↓ MOL2 SDF SMILES Flexibase

52371155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5S)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	7.52	-92.1	3	3	2	30	274.474	5	↓ MOL2 SDF SMILES Flexibase

52371156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5S)-5-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	7.64	-93.19	3	3	2	30	274.474	5	↓ MOL2 SDF SMILES Flexibase

52371159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2S,5R)-5-(1,4-thia…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	7.94	-91.13	3	3	2	30	288.501	5	↓ MOL2 SDF SMILES Flexibase

52371160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2R,5R)-5-(1,4-thia…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	8.11	-93.14	3	3	2	30	288.501	5	↓ MOL2 SDF SMILES Flexibase

52371161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2S,5S)-5-(1,4-thia…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	7.94	-91.57	3	3	2	30	288.501	5	↓ MOL2 SDF SMILES Flexibase

52371162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2R,5S)-5-(1,4-thia…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	8.04	-92.37	3	3	2	30	288.501	5	↓ MOL2 SDF SMILES Flexibase

52371163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2S,5R)-5-(1,4-thia…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	8.53	-95.86	3	3	2	30	288.501	6	↓ MOL2 SDF SMILES Flexibase

52371164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5R)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2R,5R)-5-(1,4-thia…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	8.61	-96.76	3	3	2	30	288.501	6	↓ MOL2 SDF SMILES Flexibase

52371165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2S,5S)-5-(1,4-thia…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	8.46	-95.05	3	3	2	30	288.501	6	↓ MOL2 SDF SMILES Flexibase

52371166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5S)-5-(1,4-thiazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2R,5S)-5-(1,4-thia…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	8.54	-95.95	3	3	2	30	288.501	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223822
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 223822 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223822&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "223822"        

    });
</script>

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