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)	1.75	2.01	-12.31	2	4	0	69	255.339	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	1.87	-54.02	3	4	1	71	256.347	2	↓ MOL2 SDF SMILES Flexibase

62997860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-1,1-dioxothiolan-3-yl]oxy-2,5-dimethyl-aniline 4-[(3S)-1,1-dioxothiolan-3-yl]ox…

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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)	1.75	2	-12.77	2	4	0	69	255.339	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	1.86	-55	3	4	1	71	256.347	2	↓ MOL2 SDF SMILES Flexibase

62998404

Analogs

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Popular Name: (3R,4S)-4-(2,5-dimethyl-4-nitro-phenoxy)-1,1-dioxo-thiolan-3-ol (3R,4S)-4-(2,5-dimethyl-4-nitro-…

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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	2.57	-17.22	1	7	0	109	301.32	3	↓ MOL2 SDF SMILES Flexibase

62998405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-(2,5-dimethyl-4-nitro-phenoxy)-1,1-dioxo-thiolan-3-ol (3R,4R)-4-(2,5-dimethyl-4-nitro-…

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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	1.43	-17.21	1	7	0	109	301.32	3	↓ MOL2 SDF SMILES Flexibase

62998406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-(2,5-dimethyl-4-nitro-phenoxy)-1,1-dioxo-thiolan-3-ol (3S,4S)-4-(2,5-dimethyl-4-nitro-…

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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	1.48	-17.06	1	7	0	109	301.32	3	↓ MOL2 SDF SMILES Flexibase

62998407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-(2,5-dimethyl-4-nitro-phenoxy)-1,1-dioxo-thiolan-3-ol (3S,4R)-4-(2,5-dimethyl-4-nitro-…

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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	2.41	-17.09	1	7	0	109	301.32	3	↓ MOL2 SDF SMILES Flexibase

54932172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-(3,5-difluorophenoxy)-1,1-dioxo-thiolan-3-ol (3R,4S)-4-(3,5-difluorophenoxy)-…

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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	0.67	-13.4	1	4	0	64	264.249	2	↓ MOL2 SDF SMILES Flexibase

54932173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-(3,5-difluorophenoxy)-1,1-dioxo-thiolan-3-ol (3R,4R)-4-(3,5-difluorophenoxy)-…

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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	-0.49	-13.4	1	4	0	64	264.249	2	↓ MOL2 SDF SMILES Flexibase

54932174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-(3,5-difluorophenoxy)-1,1-dioxo-thiolan-3-ol (3S,4S)-4-(3,5-difluorophenoxy)-…

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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	-0.48	-13.46	1	4	0	64	264.249	2	↓ MOL2 SDF SMILES Flexibase

54932175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-(3,5-difluorophenoxy)-1,1-dioxo-thiolan-3-ol (3S,4R)-4-(3,5-difluorophenoxy)-…

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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	0.51	-13.56	1	4	0	64	264.249	2	↓ MOL2 SDF SMILES Flexibase

70089066

Analogs

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Popular Name: (3R,4S)-4-(2-chloro-5-nitro-phenoxy)-1,1-dioxo-thiolan-3-ol (3R,4S)-4-(2-chloro-5-nitro-phen…

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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)	1.16	1.78	-15.98	1	7	0	109	307.711	3	↓ MOL2 SDF SMILES Flexibase

70089067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-(2-chloro-5-nitro-phenoxy)-1,1-dioxo-thiolan-3-ol (3R,4R)-4-(2-chloro-5-nitro-phen…

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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)	1.16	0.65	-15.74	1	7	0	109	307.711	3	↓ MOL2 SDF SMILES Flexibase

70089068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-(2-chloro-5-nitro-phenoxy)-1,1-dioxo-thiolan-3-ol (3S,4S)-4-(2-chloro-5-nitro-phen…

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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)	1.16	0.66	-16.53	1	7	0	109	307.711	3	↓ MOL2 SDF SMILES Flexibase

70089069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-(2-chloro-5-nitro-phenoxy)-1,1-dioxo-thiolan-3-ol (3S,4R)-4-(2-chloro-5-nitro-phen…

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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)	1.16	1.63	-16.44	1	7	0	109	307.711	3	↓ MOL2 SDF SMILES Flexibase

70094625

Analogs

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Popular Name: (3R,4S)-4-[3-(methoxymethyl)phenoxy]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[3-(methoxymethyl)phen…

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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	0.27	-15.11	1	5	0	73	272.322	4	↓ MOL2 SDF SMILES Flexibase

70094626

Analogs

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Popular Name: (3R,4R)-4-[3-(methoxymethyl)phenoxy]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[3-(methoxymethyl)phen…

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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	-0.91	-14.86	1	5	0	73	272.322	4	↓ MOL2 SDF SMILES Flexibase

70094627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-[3-(methoxymethyl)phenoxy]-1,1-dioxo-thiolan-3-ol (3S,4S)-4-[3-(methoxymethyl)phen…

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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	-0.88	-14.68	1	5	0	73	272.322	4	↓ MOL2 SDF SMILES Flexibase

70094628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-[3-(methoxymethyl)phenoxy]-1,1-dioxo-thiolan-3-ol (3S,4R)-4-[3-(methoxymethyl)phen…

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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	0.11	-15.38	1	5	0	73	272.322	4	↓ MOL2 SDF SMILES Flexibase

48785695

Analogs

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Popular Name: 3-ethoxy-4-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]oxy-benzonitrile 3-ethoxy-4-[(3S,4R)-4-hydroxy-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)	0.32	1.57	-17.94	1	6	0	97	297.332	4	↓ MOL2 SDF SMILES Flexibase

48785697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethoxy-4-[(3R,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]oxy-benzonitrile 3-ethoxy-4-[(3R,4R)-4-hydroxy-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)	0.32	0.58	-18.3	1	6	0	97	297.332	4	↓ MOL2 SDF SMILES Flexibase

48785699

Analogs

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Popular Name: 3-ethoxy-4-[(3S,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]oxy-benzonitrile 3-ethoxy-4-[(3S,4S)-4-hydroxy-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)	0.32	0.6	-16.77	1	6	0	97	297.332	4	↓ MOL2 SDF SMILES Flexibase

48785701

Analogs

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Popular Name: 3-ethoxy-4-[(3R,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]oxy-benzonitrile 3-ethoxy-4-[(3R,4S)-4-hydroxy-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)	0.32	1.44	-17.82	1	6	0	97	297.332	4	↓ MOL2 SDF SMILES Flexibase

48785707

Analogs

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Popular Name: 4-[(3R)-1,1-dioxothiolan-3-yl]oxy-3-ethoxy-benzonitrile 4-[(3R)-1,1-dioxothiolan-3-yl]ox…

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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	3.84	-16.63	0	5	0	76	281.333	4	↓ MOL2 SDF SMILES Flexibase

48785709

Analogs

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Popular Name: 4-[(3S)-1,1-dioxothiolan-3-yl]oxy-3-ethoxy-benzonitrile 4-[(3S)-1,1-dioxothiolan-3-yl]ox…

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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	3.84	-17.59	0	5	0	76	281.333	4	↓ MOL2 SDF SMILES Flexibase

48785796

Analogs

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Popular Name: 4-[(3R)-1,1-dioxothiolan-3-yl]oxy-3-ethoxy-benzenecarbothioamide 4-[(3R)-1,1-dioxothiolan-3-yl]ox…

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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)	1.28	2.68	-24.56	2	5	0	79	315.416	5	↓ MOL2 SDF SMILES Flexibase

48785798

Analogs

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Popular Name: 4-[(3S)-1,1-dioxothiolan-3-yl]oxy-3-ethoxy-benzenecarbothioamide 4-[(3S)-1,1-dioxothiolan-3-yl]ox…

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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)	1.28	2.67	-25.35	2	5	0	79	315.416	5	↓ MOL2 SDF SMILES Flexibase

48785889

Analogs

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Popular Name: 4-[(3R)-1,1-dioxothiolan-3-yl]oxy-3-ethoxy-N'-hydroxy-benzamidine 4-[(3R)-1,1-dioxothiolan-3-yl]ox…

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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)	-0.21	0.33	-18.31	3	7	0	111	314.363	5	↓ MOL2 SDF SMILES Flexibase

48785891

Analogs

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Popular Name: 4-[(3S)-1,1-dioxothiolan-3-yl]oxy-3-ethoxy-N'-hydroxy-benzamidine 4-[(3S)-1,1-dioxothiolan-3-yl]ox…

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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)	-0.21	0.32	-19.34	3	7	0	111	314.363	5	↓ MOL2 SDF SMILES Flexibase

48785957

Analogs

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Popular Name: 4-[(3R)-1,1-dioxothiolan-3-yl]oxy-3-ethoxy-benzamidine 4-[(3R)-1,1-dioxothiolan-3-yl]ox…

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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)	-0.13	1.33	-49.02	4	6	1	104	299.372	5	↓ MOL2 SDF SMILES Flexibase

48785959

Analogs

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Popular Name: 4-[(3S)-1,1-dioxothiolan-3-yl]oxy-3-ethoxy-benzamidine 4-[(3S)-1,1-dioxothiolan-3-yl]ox…

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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)	-0.13	1.33	-50.42	4	6	1	104	299.372	5	↓ MOL2 SDF SMILES Flexibase

48786595

Analogs

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Popular Name: 3-chloro-4-[(3R)-1,1-dioxothiolan-3-yl]oxy-N'-hydroxy-benzamidine 3-chloro-4-[(3R)-1,1-dioxothiola…

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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	-0.12	-18.78	3	6	0	102	304.755	3	↓ MOL2 SDF SMILES Flexibase

48786598

Analogs

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Popular Name: 3-chloro-4-[(3S)-1,1-dioxothiolan-3-yl]oxy-N'-hydroxy-benzamidine 3-chloro-4-[(3S)-1,1-dioxothiola…

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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	-0.15	-19.61	3	6	0	102	304.755	3	↓ MOL2 SDF SMILES Flexibase

48786801

Analogs

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Popular Name: 4-[(3R)-1,1-dioxothiolan-3-yl]oxy-3-(trifluoromethyl)aniline 4-[(3R)-1,1-dioxothiolan-3-yl]ox…

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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)	1.41	1.59	-14.96	2	4	0	69	295.282	3	↓ MOL2 SDF SMILES Flexibase

48786804

Analogs

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Popular Name: 4-[(3S)-1,1-dioxothiolan-3-yl]oxy-3-(trifluoromethyl)aniline 4-[(3S)-1,1-dioxothiolan-3-yl]ox…

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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)	1.41	1.59	-15.99	2	4	0	69	295.282	3	↓ MOL2 SDF SMILES Flexibase

48794689

Analogs

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Popular Name: (3R,4S)-4-[2-bromo-6-(methylaminomethyl)phenoxy]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[2-bromo-6-(methylamin…

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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	1.3	-56.33	3	5	1	80	351.242	4	↓ MOL2 SDF SMILES Flexibase

48794691

Analogs

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Popular Name: (3R,4R)-4-[2-bromo-6-(methylaminomethyl)phenoxy]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[2-bromo-6-(methylamin…

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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	0	-54.4	3	5	1	80	351.242	4	↓ MOL2 SDF SMILES Flexibase

48794693

Analogs

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Popular Name: (3S,4S)-4-[2-bromo-6-(methylaminomethyl)phenoxy]-1,1-dioxo-thiolan-3-ol (3S,4S)-4-[2-bromo-6-(methylamin…

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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	0.58	-53.18	3	5	1	80	351.242	4	↓ MOL2 SDF SMILES Flexibase

48794695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-[2-bromo-6-(methylaminomethyl)phenoxy]-1,1-dioxo-thiolan-3-ol (3S,4R)-4-[2-bromo-6-(methylamin…

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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	0.89	-56.73	3	5	1	80	351.242	4	↓ MOL2 SDF SMILES Flexibase

48794976

Analogs

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Popular Name: N-[[3-bromo-2-[(3R)-1,1-dioxothiolan-3-yl]oxy-phenyl]methyl]ethanamine N-[[3-bromo-2-[(3R)-1,1-dioxothi…

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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)	2.16	4.29	-49.93	2	4	1	60	349.27	5	↓ MOL2 SDF SMILES Flexibase

48794978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-bromo-2-[(3S)-1,1-dioxothiolan-3-yl]oxy-phenyl]methyl]ethanamine N-[[3-bromo-2-[(3S)-1,1-dioxothi…

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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)	2.16	4.05	-52.79	2	4	1	60	349.27	5	↓ MOL2 SDF SMILES Flexibase

48795008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[2-bromo-6-(ethylaminomethyl)phenoxy]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[2-bromo-6-(ethylamino…

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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)	1.25	2.15	-54.61	3	5	1	80	365.269	5	↓ MOL2 SDF SMILES Flexibase

48795010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-[2-bromo-6-(ethylaminomethyl)phenoxy]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[2-bromo-6-(ethylamino…

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)	1.25	0.87	-53.61	3	5	1	80	365.269	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44072
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 = 44072 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=44072&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": "44072"        

    });
</script>

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