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ZINC Item

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52425643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methanamine [(2S,5R)-5-(thiomorpholinomethyl…

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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)	-0.10	1.45	-41.06	3	3	1	40	217.358	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.10	1	-4.68	2	3	0	38	216.35	3	↓ MOL2 SDF SMILES Flexibase

52425645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methanamine [(2S,5S)-5-(thiomorpholinomethyl…

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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)	-0.10	1.59	-40.84	3	3	1	40	217.358	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.10	1.14	-4.68	2	3	0	38	216.35	3	↓ MOL2 SDF SMILES Flexibase

52425646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methanamine [(2R,5R)-5-(thiomorpholinomethyl…

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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)	-0.10	1.56	-41.08	3	3	1	40	217.358	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.10	1.19	-3.62	2	3	0	38	216.35	3	↓ MOL2 SDF SMILES Flexibase

52425648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-(thiomorpholinomethyl…

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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)	-0.10	1.51	-41.06	3	3	1	40	217.358	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.10	1.14	-3.64	2	3	0	38	216.35	3	↓ MOL2 SDF SMILES Flexibase

52443272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5R)-5-(thiomorph…

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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)	0.88	5.54	-94.13	3	3	2	30	232.393	4	↓ MOL2 SDF SMILES Flexibase

52443273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5R)-5-(thiomorph…

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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)	0.88	5.61	-94.97	3	3	2	30	232.393	4	↓ MOL2 SDF SMILES Flexibase

52443274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5S)-5-(thiomorph…

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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)	0.88	5.59	-94.45	3	3	2	30	232.393	4	↓ MOL2 SDF SMILES Flexibase

52443275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5S)-5-(thiomorph…

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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)	0.88	5.54	-94.71	3	3	2	30	232.393	4	↓ MOL2 SDF SMILES Flexibase

52443276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-(thiomorpholinomet…

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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)	0.90	6.4	-94	3	3	2	30	246.42	5	↓ MOL2 SDF SMILES Flexibase

52443277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-(thiomorpholinomet…

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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)	0.90	6.46	-94.65	3	3	2	30	246.42	5	↓ MOL2 SDF SMILES Flexibase

52443278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-(thiomorpholinomet…

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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)	0.90	6.44	-94.29	3	3	2	30	246.42	5	↓ MOL2 SDF SMILES Flexibase

52443279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-(thiomorpholinomet…

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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)	0.90	6.39	-94.41	3	3	2	30	246.42	5	↓ MOL2 SDF SMILES Flexibase

52443280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5R)-5-(thiomorpholinomet…

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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)	1.40	7.15	-95.59	3	3	2	30	260.447	6	↓ MOL2 SDF SMILES Flexibase

52443281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5R)-5-(thiomorpholinomet…

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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)	1.40	7.21	-96.34	3	3	2	30	260.447	6	↓ MOL2 SDF SMILES Flexibase

52443282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5S)-5-(thiomorpholinomet…

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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)	1.40	7.19	-95.94	3	3	2	30	260.447	6	↓ MOL2 SDF SMILES Flexibase

52443283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5S)-5-(thiomorpholinomet…

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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)	1.40	7.14	-96.1	3	3	2	30	260.447	6	↓ MOL2 SDF SMILES Flexibase

52443284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5R)-5-(thiomorpholinomet…

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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)	1.55	6.92	-93.27	3	3	2	30	260.447	5	↓ MOL2 SDF SMILES Flexibase

52443285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5R)-5-(thiomorpholinomet…

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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)	1.55	6.99	-94.24	3	3	2	30	260.447	5	↓ MOL2 SDF SMILES Flexibase

52443286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5S)-5-(thiomorpholinomet…

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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)	1.55	6.96	-93.6	3	3	2	30	260.447	5	↓ MOL2 SDF SMILES Flexibase

52443287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5S)-5-(thiomorpholinomet…

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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)	1.55	6.92	-93.97	3	3	2	30	260.447	5	↓ MOL2 SDF SMILES Flexibase

52443292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2S,5R)-5-(thiomorp…

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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)	2.06	7.33	-92.62	3	3	2	30	274.474	5	↓ MOL2 SDF SMILES Flexibase

52443293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2R,5R)-5-(thiomorp…

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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)	2.06	7.4	-93.51	3	3	2	30	274.474	5	↓ MOL2 SDF SMILES Flexibase

52443294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2S,5S)-5-(thiomorp…

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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)	2.06	7.39	-93.04	3	3	2	30	274.474	5	↓ MOL2 SDF SMILES Flexibase

52443295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2R,5S)-5-(thiomorp…

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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)	2.06	7.35	-93.08	3	3	2	30	274.474	5	↓ MOL2 SDF SMILES Flexibase

52443296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2S,5R)-5-(thiomorp…

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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)	1.65	7.85	-96.2	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

52443297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5R)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2R,5R)-5-(thiomorp…

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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)	1.65	7.91	-97	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

52443298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2S,5S)-5-(thiomorp…

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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)	1.65	7.89	-96.45	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

52443299

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5S)-5-(thiomorpholinomethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2R,5S)-5-(thiomorp…

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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)	1.65	7.83	-96.68	3	3	2	30	274.474	6	↓ MOL2 SDF SMILES Flexibase

69761136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-[[(3R)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-2-carboxylic (2R,5S)-5-[[(3R)-3-methylthiomor…

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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)	0.67	7.38	-61.03	1	4	0	54	245.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	5.52	-48.88	0	4	-1	53	244.336	3	↓ MOL2 SDF SMILES Flexibase

69761137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-[[(3S)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-2-carboxylic (2R,5S)-5-[[(3S)-3-methylthiomor…

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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)	0.67	7.32	-56.36	1	4	0	54	245.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	5.18	-49.71	0	4	-1	53	244.336	3	↓ MOL2 SDF SMILES Flexibase

69761688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-[[(3R)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-[[(3R)-3-methylthiomo…

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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)	0.22	2.44	-42.87	3	3	1	40	231.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	4.37	-96.76	4	3	2	41	232.393	3	↓ MOL2 SDF SMILES Flexibase

69761689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-[[(3S)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-[[(3S)-3-methylthiomo…

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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)	0.22	1.99	-41.01	3	3	1	40	231.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	4.16	-96.98	4	3	2	41	232.393	3	↓ MOL2 SDF SMILES Flexibase

69761726

Analogs

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Popular Name: N-methyl-1-[(2R,5S)-5-[[(3R)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5S)-5-[[(3R)-3-m…

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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)	1.21	4.32	-38.02	2	3	1	29	245.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	6.24	-92.2	3	3	2	30	246.42	4	↓ MOL2 SDF SMILES Flexibase

69761727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,5S)-5-[[(3S)-3-methylthiomorpholin-4-yl]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5S)-5-[[(3S)-3-m…

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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)	1.21	3.86	-36.45	2	3	1	29	245.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	6.03	-92.48	3	3	2	30	246.42	4	↓ MOL2 SDF SMILES Flexibase

69909387

Analogs

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Popular Name: [(2R,5S)-5-[[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-[[(2S,6R)-2,6-dimethy…

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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)	0.62	5.04	-99.74	4	3	2	41	246.42	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	2.91	-40.86	3	3	1	40	245.412	3	↓ MOL2 SDF SMILES Flexibase

69909389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-[[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]methyl]tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-[[(2S,6S)-2,6-dimethy…

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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)	0.62	5.09	-99.15	4	3	2	41	246.42	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	3.39	-41.32	3	3	1	40	245.412	3	↓ MOL2 SDF SMILES Flexibase

69909390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-[[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-[[(2R,6R)-2,6-dimethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.62	5.09	-99.04	4	3	2	41	246.42	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	3.39	-41.28	3	3	1	40	245.412	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 231062
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 = 231062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=231062&filter.purchasability=annotated

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<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": "231062"        

    });
</script>

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