ZINC 12

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)	-0.53	-0.42	-64.24	3	5	1	78	259.351	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.53	1.36	-152.88	4	5	2	79	260.359	3	↓ MOL2 SDF SMILES Flexibase

36160398

Analogs

36160394

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Popular Name: (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(5-methyl-2-furyl)ethanamine (2S)-2-(1,1-dioxo-1,4-thiazinan-…

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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)	-0.53	-0.37	-64.16	3	5	1	78	259.351	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.53	1.36	-153.05	4	5	2	79	260.359	3	↓ MOL2 SDF SMILES Flexibase

36160530

Analogs

36160533

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Popular Name: (2R)-2-(5-bromo-2-furyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (2R)-2-(5-bromo-2-furyl)-2-(1,1-…

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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)	0.18	-0.51	-67.74	3	5	1	78	324.22	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	1.27	-158.94	4	5	2	79	325.228	3	↓ MOL2 SDF SMILES Flexibase

36160533

Analogs

36160530

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-bromo-2-furyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (2S)-2-(5-bromo-2-furyl)-2-(1,1-…

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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)	0.18	-0.46	-67.7	3	5	1	78	324.22	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	1.27	-159.33	4	5	2	79	325.228	3	↓ MOL2 SDF SMILES Flexibase

36160567

Analogs

36160571

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-furyl)ethanamine (2R)-2-(1,1-dioxo-1,4-thiazinan-…

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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)	-0.75	-1.25	-64.04	3	5	1	78	245.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.75	0.53	-152.42	4	5	2	79	246.332	3	↓ MOL2 SDF SMILES Flexibase

36160571

Analogs

36160567

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-furyl)ethanamine (2S)-2-(1,1-dioxo-1,4-thiazinan-…

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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)	-0.75	-1.17	-63.99	3	5	1	78	245.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.75	0.54	-152.54	4	5	2	79	246.332	3	↓ MOL2 SDF SMILES Flexibase

36162370

Analogs

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Popular Name: 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic 5-[(1,1-dioxo-1,4-thiazinan-4-yl…

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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)	0.07	3.41	-80.48	1	6	0	92	259.283	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.07	1.3	-55.99	0	6	-1	91	258.275	3	↓ MOL2 SDF SMILES Flexibase

36162376

Analogs

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Popular Name: 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-3-carboxylic 2-[(1,1-dioxo-1,4-thiazinan-4-yl…

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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)	-0.24	2.79	-60.63	1	6	0	92	259.283	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	0.68	-55.32	0	6	-1	91	258.275	3	↓ MOL2 SDF SMILES Flexibase

36162379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methyl-furan-3-carboxylic 5-[(1,1-dioxo-1,4-thiazinan-4-yl…

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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)	-0.02	3.94	-81.08	1	6	0	92	273.31	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.02	1.82	-56.34	0	6	-1	91	272.302	3	↓ MOL2 SDF SMILES Flexibase

52480258

Analogs

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Popular Name: 1-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-furyl]-N-methyl-methanamine 1-[2-[(1,1-dioxo-1,4-thiazinan-4…

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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)	-0.25	2.72	-133.28	3	5	2	68	260.359	4	↓ MOL2 SDF SMILES Flexibase

52480259

Analogs

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Popular Name: N-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-furyl]methyl]ethanamine N-[[2-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.12	3.58	-133.02	3	5	2	68	274.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	1.99	-52.11	2	5	1	67	273.378	5	↓ MOL2 SDF SMILES Flexibase

52480264

Analogs

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Popular Name: N-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-furyl]methyl]-2-methyl-propan-1-amine N-[[2-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.87	4.98	-134.8	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	3.44	-53.11	2	5	1	67	301.432	6	↓ MOL2 SDF SMILES Flexibase

52480265

Analogs

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Popular Name: 1-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methyl-3-furyl]-N-methyl-methanamine 1-[5-[(1,1-dioxo-1,4-thiazinan-4…

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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)	-0.03	3.24	-112.81	3	5	2	68	274.386	4	↓ MOL2 SDF SMILES Flexibase

52480266

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methyl-3-furyl]methyl]ethanamine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.34	4.09	-112.72	3	5	2	68	288.413	5	↓ MOL2 SDF SMILES Flexibase

52480267

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methyl-3-furyl]methyl]propan-1-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.85	4.84	-114.37	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52480268

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methyl-3-furyl]methyl]propan-2-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.64	4.62	-111.96	3	5	2	68	302.44	5	↓ MOL2 SDF SMILES Flexibase

52480270

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methyl-3-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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	5.03	-111.01	3	5	2	68	316.467	5	↓ MOL2 SDF SMILES Flexibase

52480271

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methyl-3-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	1.09	5.54	-114.79	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

52480272

Analogs

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Popular Name: 1-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]-N-methyl-methanamine 1-[5-[(1,1-dioxo-1,4-thiazinan-4…

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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)	0.06	2.58	-111.17	3	5	2	68	260.359	4	↓ MOL2 SDF SMILES Flexibase

52480273

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]ethanamine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.43	3.44	-111.15	3	5	2	68	274.386	5	↓ MOL2 SDF SMILES Flexibase

52480274

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-1-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.94	4.19	-112.69	3	5	2	68	288.413	6	↓ MOL2 SDF SMILES Flexibase

52480275

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]propan-2-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.73	3.95	-110.37	3	5	2	68	288.413	5	↓ MOL2 SDF SMILES Flexibase

52480277

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	1.24	4.39	-109.17	3	5	2	68	302.44	5	↓ MOL2 SDF SMILES Flexibase

52480278

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	1.18	4.88	-113.31	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52480283

Analogs

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Popular Name: [5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-furyl]methanamine [5-[(1,1-dioxo-1,4-thiazinan-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)	-0.32	0.7	-116.08	4	5	2	79	246.332	3	↓ MOL2 SDF SMILES Flexibase

52480284

Analogs

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Popular Name: [5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methyl-3-furyl]methanamine [5-[(1,1-dioxo-1,4-thiazinan-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)	-0.41	1.36	-117.58	4	5	2	79	260.359	3	↓ MOL2 SDF SMILES Flexibase

52480285

Analogs

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Popular Name: [2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-furyl]methanamine [2-[(1,1-dioxo-1,4-thiazinan-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)	-0.63	0.83	-139.97	4	5	2	79	246.332	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.63	-0.81	-58.91	3	5	1	78	245.324	3	↓ MOL2 SDF SMILES Flexibase

52480315

Analogs

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Popular Name: [5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-methyl-2-furyl]methanamine [5-[(1,1-dioxo-1,4-thiazinan-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)	0.06	1.32	-116.31	4	5	2	79	260.359	3	↓ MOL2 SDF SMILES Flexibase

52480326

Analogs

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Popular Name: [5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-furyl]methanamine [5-[(1,1-dioxo-1,4-thiazinan-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)	-0.63	0.54	-115.37	4	5	2	79	246.332	3	↓ MOL2 SDF SMILES Flexibase

52480327

Analogs

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Popular Name: 1-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-furyl]-N-methyl-methanamine 1-[5-[(1,1-dioxo-1,4-thiazinan-4…

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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)	-0.25	2.41	-113.47	3	5	2	68	260.359	4	↓ MOL2 SDF SMILES Flexibase

52480328

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-furyl]methyl]ethanamine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.12	3.27	-113.38	3	5	2	68	274.386	5	↓ MOL2 SDF SMILES Flexibase

52480329

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-furyl]methyl]propan-1-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.63	4.02	-115.1	3	5	2	68	288.413	6	↓ MOL2 SDF SMILES Flexibase

52480330

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-furyl]methyl]propan-2-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.42	3.8	-112.96	3	5	2	68	288.413	5	↓ MOL2 SDF SMILES Flexibase

52480332

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.93	4.23	-112.05	3	5	2	68	302.44	5	↓ MOL2 SDF SMILES Flexibase

52480333

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.87	4.72	-115.88	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52480433

Analogs

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Popular Name: 1-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-methyl-2-furyl]-N-methyl-methanamine 1-[5-[(1,1-dioxo-1,4-thiazinan-4…

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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)	0.44	3.2	-111.25	3	5	2	68	274.386	4	↓ MOL2 SDF SMILES Flexibase

52480434

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-methyl-2-furyl]methyl]ethanamine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	0.81	4.06	-111.11	3	5	2	68	288.413	5	↓ MOL2 SDF SMILES Flexibase

52480435

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-methyl-2-furyl]methyl]propan-1-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	1.31	4.81	-112.56	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52480436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-methyl-2-furyl]methyl]propan-2-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	1.11	4.59	-110.16	3	5	2	68	302.44	5	↓ MOL2 SDF SMILES Flexibase

52480438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-methyl-2-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	1.62	5.02	-108.83	3	5	2	68	316.467	5	↓ MOL2 SDF SMILES Flexibase

52480439

Analogs

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Popular Name: N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-methyl-2-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[(1,1-dioxo-1,4-thiazinan-…

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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)	1.56	5.5	-113.07	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 78047
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 = 78047 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78047&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', {
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