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)	-0.27	-0.17	-62.36	3	5	1	78	273.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	1.8	-148.79	4	5	2	79	274.386	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	1.43	-47.05	3	5	1	78	273.378	4	↓ MOL2 SDF SMILES Flexibase

36869682

Analogs

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Popular Name: (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1-(5-methyl-2-furyl)ethane-1,2-diamine (1S)-N-[(3R)-1,1-dioxothiolan-3-…

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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)	-0.27	-0.31	-60.23	3	5	1	78	273.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	1.83	-144.72	4	5	2	79	274.386	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	1.99	-46.17	3	5	1	78	273.378	4	↓ MOL2 SDF SMILES Flexibase

36869710

Analogs

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Popular Name: (1S)-1-(5-bromo-2-furyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine (1S)-1-(5-bromo-2-furyl)-N-[(3R)…

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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	-0.4	-64.16	3	5	1	78	338.247	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	1.7	-150.89	4	5	2	79	339.255	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	1.85	-48.31	3	5	1	78	338.247	4	↓ MOL2 SDF SMILES Flexibase

36869711

Analogs

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Popular Name: (1S)-1-(5-bromo-2-furyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine (1S)-1-(5-bromo-2-furyl)-N-[(3S)…

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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	-0.06	-60.83	3	5	1	78	338.247	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	1.83	-152.31	4	5	2	79	339.255	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	1.37	-48.39	3	5	1	78	338.247	4	↓ MOL2 SDF SMILES Flexibase

36869719

Analogs

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Popular Name: (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-furyl)-N-methyl-ethane-1,2-diamine (1S)-N-[(3R)-1,1-dioxothiolan-3-…

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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)	-0.49	-1.12	-60.37	3	5	1	78	259.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.49	0.97	-144.76	4	5	2	79	260.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.49	1.13	-46.55	3	5	1	78	259.351	4	↓ MOL2 SDF SMILES Flexibase

36869720

Analogs

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Popular Name: (1S)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-furyl)-N-methyl-ethane-1,2-diamine (1S)-N-[(3S)-1,1-dioxothiolan-3-…

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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)	-0.49	-0.98	-66.87	3	5	1	78	259.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.49	1.21	-149.12	4	5	2	79	260.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.49	1.15	-47.82	3	5	1	78	259.351	4	↓ MOL2 SDF SMILES Flexibase

36870304

Analogs

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Popular Name: 5-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-3-methyl-furan-2-carboxylic 5-[[[(3R)-1,1-dioxothiolan-3-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)	0.71	4.57	-82.15	1	6	0	92	287.337	4	↓ MOL2 SDF SMILES Flexibase

36870305

Analogs

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Popular Name: 5-[[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-3-methyl-furan-2-carboxylic 5-[[[(3S)-1,1-dioxothiolan-3-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)	0.71	4.6	-85.41	1	6	0	92	287.337	4	↓ MOL2 SDF SMILES Flexibase

36870308

Analogs

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Popular Name: 5-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-2-methyl-furan-3-carboxylic 5-[[[(3R)-1,1-dioxothiolan-3-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	4.52	-80.91	1	6	0	92	287.337	4	↓ MOL2 SDF SMILES Flexibase

36870309

Analogs

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Popular Name: 5-[[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-2-methyl-furan-3-carboxylic 5-[[[(3S)-1,1-dioxothiolan-3-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	4.55	-80.82	1	6	0	92	287.337	4	↓ MOL2 SDF SMILES Flexibase

52482760

Analogs

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Popular Name: (3R)-N-methyl-N-[[3-(methylaminomethyl)-2-furyl]methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-methyl-N-[[3-(methylamino…

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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)	0.00	2.68	-130.6	3	5	2	68	274.386	5	↓ MOL2 SDF SMILES Flexibase

52482761

Analogs

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Popular Name: (3S)-N-methyl-N-[[3-(methylaminomethyl)-2-furyl]methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-methyl-N-[[3-(methylamino…

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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)	0.00	2.69	-132.32	3	5	2	68	274.386	5	↓ MOL2 SDF SMILES Flexibase

52482762

Analogs

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Popular Name: (3R)-N-[[3-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[3-(ethylaminomethyl)-2-…

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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)	0.38	3.55	-130.99	3	5	2	68	288.413	6	↓ MOL2 SDF SMILES Flexibase

52482763

Analogs

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Popular Name: (3S)-N-[[3-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[3-(ethylaminomethyl)-2-…

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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)	0.38	3.56	-132.8	3	5	2	68	288.413	6	↓ MOL2 SDF SMILES Flexibase

52482764

Analogs

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Popular Name: (3R)-N-methyl-1,1-dioxo-N-[[3-(propylaminomethyl)-2-furyl]methyl]thiolan-3-amine (3R)-N-methyl-1,1-dioxo-N-[[3-(p…

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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	4.3	-133.01	3	5	2	68	302.44	7	↓ MOL2 SDF SMILES Flexibase

52482765

Analogs

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Popular Name: (3S)-N-methyl-1,1-dioxo-N-[[3-(propylaminomethyl)-2-furyl]methyl]thiolan-3-amine (3S)-N-methyl-1,1-dioxo-N-[[3-(p…

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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	4.32	-134.88	3	5	2	68	302.44	7	↓ MOL2 SDF SMILES Flexibase

52482766

Analogs

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Popular Name: (3R)-N-[[3-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[3-[(isopropylamino)meth…

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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)	0.68	4.05	-128.74	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52482767

Analogs

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Popular Name: (3S)-N-[[3-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[3-[(isopropylamino)meth…

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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)	0.68	4.07	-130.46	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52482770

Analogs

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Popular Name: (3R)-N-[[3-[(tert-butylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[3-[(tert-butylamino)met…

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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)	1.19	4.47	-128.2	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

52482771

Analogs

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Popular Name: (3S)-N-[[3-[(tert-butylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[3-[(tert-butylamino)met…

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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)	1.19	4.48	-129.91	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

52482772

Analogs

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Popular Name: (3R)-N-[[3-[(isobutylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[3-[(isobutylamino)methy…

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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)	1.13	4.99	-133.62	3	5	2	68	316.467	7	↓ MOL2 SDF SMILES Flexibase

52482773

Analogs

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Popular Name: (3S)-N-[[3-[(isobutylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[3-[(isobutylamino)methy…

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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)	1.13	5	-135.48	3	5	2	68	316.467	7	↓ MOL2 SDF SMILES Flexibase

52482774

Analogs

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Popular Name: (3R)-N-methyl-N-[[5-methyl-4-(methylaminomethyl)-2-furyl]methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-methyl-N-[[5-methyl-4-(me…

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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)	0.23	3.81	-114.01	3	5	2	68	288.413	5	↓ MOL2 SDF SMILES Flexibase

52482775

Analogs

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Popular Name: (3S)-N-methyl-N-[[5-methyl-4-(methylaminomethyl)-2-furyl]methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-methyl-N-[[5-methyl-4-(me…

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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)	0.23	3.84	-115.09	3	5	2	68	288.413	5	↓ MOL2 SDF SMILES Flexibase

52482776

Analogs

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Popular Name: (3R)-N-[[4-(ethylaminomethyl)-5-methyl-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[4-(ethylaminomethyl)-5-…

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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)	0.60	4.67	-113.96	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52482777

Analogs

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Popular Name: (3S)-N-[[4-(ethylaminomethyl)-5-methyl-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[4-(ethylaminomethyl)-5-…

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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)	0.60	4.69	-114.98	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52482778

Analogs

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Popular Name: (3R)-N-methyl-N-[[5-methyl-4-(propylaminomethyl)-2-furyl]methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-methyl-N-[[5-methyl-4-(pr…

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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)	1.10	5.42	-115.52	3	5	2	68	316.467	7	↓ MOL2 SDF SMILES Flexibase

52482779

Analogs

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Popular Name: (3S)-N-methyl-N-[[5-methyl-4-(propylaminomethyl)-2-furyl]methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-methyl-N-[[5-methyl-4-(pr…

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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)	1.10	5.44	-116.53	3	5	2	68	316.467	7	↓ MOL2 SDF SMILES Flexibase

52482780

Analogs

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Popular Name: (3R)-N-[[4-[(isopropylamino)methyl]-5-methyl-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[4-[(isopropylamino)meth…

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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	5.2	-113.21	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

52482781

Analogs

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Popular Name: (3S)-N-[[4-[(isopropylamino)methyl]-5-methyl-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[4-[(isopropylamino)meth…

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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	5.22	-114.23	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

52482784

Analogs

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Popular Name: (3R)-N-methyl-N-[[5-(methylaminomethyl)-2-furyl]methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-methyl-N-[[5-(methylamino…

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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	3.15	-112.52	3	5	2	68	274.386	5	↓ MOL2 SDF SMILES Flexibase

52482785

Analogs

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Popular Name: (3S)-N-methyl-N-[[5-(methylaminomethyl)-2-furyl]methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-methyl-N-[[5-(methylamino…

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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	3.18	-111.23	3	5	2	68	274.386	5	↓ MOL2 SDF SMILES Flexibase

52482786

Analogs

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Popular Name: (3R)-N-[[5-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[5-(ethylaminomethyl)-2-…

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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)	0.69	4.01	-112.42	3	5	2	68	288.413	6	↓ MOL2 SDF SMILES Flexibase

52482787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[5-(ethylaminomethyl)-2-…

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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)	0.69	4.03	-111.13	3	5	2	68	288.413	6	↓ MOL2 SDF SMILES Flexibase

52482788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-1,1-dioxo-N-[[5-(propylaminomethyl)-2-furyl]methyl]thiolan-3-amine (3R)-N-methyl-1,1-dioxo-N-[[5-(p…

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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)	1.19	4.76	-113.91	3	5	2	68	302.44	7	↓ MOL2 SDF SMILES Flexibase

52482789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-1,1-dioxo-N-[[5-(propylaminomethyl)-2-furyl]methyl]thiolan-3-amine (3S)-N-methyl-1,1-dioxo-N-[[5-(p…

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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)	1.19	4.79	-112.63	3	5	2	68	302.44	7	↓ MOL2 SDF SMILES Flexibase

52482790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[5-[(isopropylamino)meth…

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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)	0.99	4.53	-111.57	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52482791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[5-[(isopropylamino)meth…

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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)	0.99	4.55	-110.18	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52482794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-[(tert-butylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[5-[(tert-butylamino)met…

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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)	1.50	4.96	-110.39	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

52482795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-[(tert-butylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[5-[(tert-butylamino)met…

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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)	1.50	4.98	-109.07	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

52482796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-[(isobutylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[5-[(isobutylamino)methy…

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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)	1.44	5.46	-114.43	3	5	2	68	316.467	7	↓ MOL2 SDF SMILES Flexibase

52482797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-[(isobutylamino)methyl]-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[5-[(isobutylamino)methy…

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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)	1.44	5.48	-113.16	3	5	2	68	316.467	7	↓ MOL2 SDF SMILES Flexibase

52482802

Analogs

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Popular Name: (3R)-N-[[5-(aminomethyl)-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[5-(aminomethyl)-2-furyl…

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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	1.29	-117.36	4	5	2	79	260.359	4	↓ MOL2 SDF SMILES Flexibase

52482803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[5-(aminomethyl)-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[5-(aminomethyl)-2-furyl…

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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	1.31	-116.02	4	5	2	79	260.359	4	↓ MOL2 SDF SMILES Flexibase

52482804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[4-(aminomethyl)-5-methyl-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[4-(aminomethyl)-5-methy…

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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)	-0.15	1.94	-118.7	4	5	2	79	274.386	4	↓ MOL2 SDF SMILES Flexibase

52482805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[4-(aminomethyl)-5-methyl-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[4-(aminomethyl)-5-methy…

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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)	-0.15	1.96	-119.86	4	5	2	79	274.386	4	↓ MOL2 SDF SMILES Flexibase

52482806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[3-(aminomethyl)-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[3-(aminomethyl)-2-furyl…

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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)	-0.37	0.81	-136.33	4	5	2	79	260.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.37	0.39	-52.33	3	5	1	78	259.351	4	↓ MOL2 SDF SMILES Flexibase

52482807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[3-(aminomethyl)-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[3-(aminomethyl)-2-furyl…

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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)	-0.37	0.82	-138.12	4	5	2	79	260.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.37	0.4	-53.12	3	5	1	78	259.351	4	↓ MOL2 SDF SMILES Flexibase

52482852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[5-(aminomethyl)-4-methyl-2-furyl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[5-(aminomethyl)-4-methy…

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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	1.9	-117.62	4	5	2	79	274.386	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 43127
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 = 43127 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=43127&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": "43127"        

    });
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