ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12678123

Analogs

30775861

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(5-bromo-2-thienyl)sulfonyl]piperazin-1-yl]-[4-(isopropoxymethyl)phenyl]methanone [4-[(5-bromo-2-thienyl)sulfonyl]…

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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)	3.28	7.27	-12.62	0	6	0	67	487.441	6	↓ MOL2 SDF SMILES Flexibase

13014713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(5-chloro-2-thienyl)sulfonyl]piperazin-1-yl]-(2-methyl-5-methylsulfanyl-phenyl)methanone [4-[(5-chloro-2-thienyl)sulfonyl…

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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)	3.26	7.36	-12.07	0	5	0	58	431.004	4	↓ MOL2 SDF SMILES Flexibase

23038048

Analogs

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Popular Name: (3-fluoro-4-methyl-phenyl)-[4-(2-thienylsulfonyl)piperazin-1-yl]methanone (3-fluoro-4-methyl-phenyl)-[4-(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)	2.19	5.8	-14.5	0	5	0	58	368.455	3	↓ MOL2 SDF SMILES Flexibase

23040971

Analogs

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Popular Name: methyl methyl

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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)	2.04	6.63	-15.89	0	7	0	84	408.501	5	↓ MOL2 SDF SMILES Flexibase

23040972

Analogs

25777958
30918552
30918715

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(5-methyl-2-thienyl)sulfonyl]piperazine-1-carbonyl]benzonitrile 3-[4-[(5-methyl-2-thienyl)sulfon…

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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)	1.60	6.34	-19.23	0	6	0	81	375.475	3	↓ MOL2 SDF SMILES Flexibase

23040977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-dimethylamino-3-nitro-phenyl)-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone (4-dimethylamino-3-nitro-phenyl)…

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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)	1.86	7.21	-21.71	0	9	0	107	438.531	5	↓ MOL2 SDF SMILES Flexibase

23040983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-hydroxy-phenyl)-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone (5-chloro-2-hydroxy-phenyl)-[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)	3.02	3.94	-17.8	1	6	0	78	400.909	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	4.77	-51.32	0	6	-1	81	399.901	3	↓ MOL2 SDF SMILES Flexibase

23041001

Analogs

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Popular Name: (4-butoxyphenyl)-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone (4-butoxyphenyl)-[4-[(5-methyl-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)	3.37	7.79	-14.93	0	6	0	67	422.572	7	↓ MOL2 SDF SMILES Flexibase

23041011

Analogs

25777958
25778229
30918606

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(methoxymethyl)phenyl]-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone [4-(methoxymethyl)phenyl]-[4-[(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)	1.83	5.67	-14.92	0	6	0	67	394.518	5	↓ MOL2 SDF SMILES Flexibase

23041014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methylsulfanylphenyl)-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone (4-methylsulfanylphenyl)-[4-[(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)	2.31	6.98	-14.26	0	5	0	58	396.559	4	↓ MOL2 SDF SMILES Flexibase

23041018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dipropoxyphenyl)-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone (3,4-dipropoxyphenyl)-[4-[(5-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)	3.28	8.59	-16.49	0	7	0	76	466.625	9	↓ MOL2 SDF SMILES Flexibase

23041023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,2,3-trimethyl-5-[4-[(5-methyl-2-thienyl)sulfonyl]piperazine-1-carbonyl]benzenesulfonamide N,2,3-trimethyl-5-[4-[(5-methyl-…

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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)	1.70	3.57	-22.02	1	8	0	104	471.626	5	↓ MOL2 SDF SMILES Flexibase

23041024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N,2,3-tetramethyl-5-[4-[(5-methyl-2-thienyl)sulfonyl]piperazine-1-carbonyl]benzenesulfonamide N,N,2,3-tetramethyl-5-[4-[(5-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)	1.94	4.92	-22.48	0	8	0	95	485.653	5	↓ MOL2 SDF SMILES Flexibase

23041040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluoro-4-methoxy-phenyl)-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone (3-fluoro-4-methoxy-phenyl)-[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)	2.02	5.32	-17.77	0	6	0	67	398.481	4	↓ MOL2 SDF SMILES Flexibase

23041045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-difluorophenyl)-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone (2,5-difluorophenyl)-[4-[(5-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)	2.13	6.11	-14.86	0	5	0	58	386.445	3	↓ MOL2 SDF SMILES Flexibase

23041049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(methylsulfanylmethyl)phenyl]-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone [3-(methylsulfanylmethyl)phenyl]…

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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)	2.35	7.8	-14.24	0	5	0	58	410.586	5	↓ MOL2 SDF SMILES Flexibase

23041053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromo-4-methoxy-phenyl)-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone (3-bromo-4-methoxy-phenyl)-[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)	2.67	5.92	-16.65	0	6	0	67	459.387	4	↓ MOL2 SDF SMILES Flexibase

23041059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(difluoromethoxy)-5-methoxy-2-nitro-phenyl]-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]metha [4-(difluoromethoxy)-5-methoxy-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)	1.96	6.96	-23.86	0	10	0	122	491.494	7	↓ MOL2 SDF SMILES Flexibase

14240875

Analogs

30918578

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone [4-[(5-methyl-2-thienyl)sulfonyl…

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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)	2.75	6.92	-16.67	0	5	0	58	418.462	4	↓ MOL2 SDF SMILES Flexibase

14240876

Analogs

25777878
25777959
30891785
30918586
30919932

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxyphenyl)-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone (3-methoxyphenyl)-[4-[(5-methyl-…

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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)	1.91	5.22	-16.9	0	6	0	67	380.491	4	↓ MOL2 SDF SMILES Flexibase

14241619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	1.93	7.25	-16.22	0	10	0	130	453.498	6	↓ MOL2 SDF SMILES Flexibase

14241620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methylsulfonylphenyl)-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone (4-methylsulfonylphenyl)-[4-[(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)	0.74	3.5	-21.17	0	7	0	92	428.557	4	↓ MOL2 SDF SMILES Flexibase

14242858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxy-3-nitro-phenyl)-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone (4-methoxy-3-nitro-phenyl)-[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)	1.82	6.66	-23.43	0	9	0	113	425.488	5	↓ MOL2 SDF SMILES Flexibase

14246699

Analogs

30918586
30919932

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(difluoromethoxy)phenyl]-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]methanone [3-(difluoromethoxy)phenyl]-[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)	2.46	5.52	-17.01	0	6	0	67	416.471	5	↓ MOL2 SDF SMILES Flexibase

69107547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(5-chloro-2-thienyl)sulfonyl]piperazin-1-yl]-(2-isopropylsulfanylphenyl)methanone [4-[(5-chloro-2-thienyl)sulfonyl…

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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)	3.58	8.1	-13.33	0	5	0	58	445.031	5	↓ MOL2 SDF SMILES Flexibase

66000504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(5-nitro-2-thienyl)sulfonyl]piperazin-1-yl]-(p-tolyl)methanone [4-[(5-nitro-2-thienyl)sulfonyl]…

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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)	2.18	6.71	-14.18	0	8	0	104	395.462	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42861
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 = 42861 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42861&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": "42861"        

    });
</script>

ZINC 12

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