ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

25462410

Analogs

36055771
36055772
40057703
40057706
40057708

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxo-N-phenyl-thiomorpholine-3-carboxamide (3R,6S)-6-[(4-fluorophenyl)methy…

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)	2.80	8.85	-12.83	1	4	0	49	358.438	4	↓ MOL2 SDF SMILES Flexibase

25462416

Analogs

36055771
36055772
40057703
40057706
40057708

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxo-N-phenyl-thiomorpholine-3-carboxamide (3S,6S)-6-[(4-fluorophenyl)methy…

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)	2.80	8.84	-16.23	1	4	0	49	358.438	4	↓ MOL2 SDF SMILES Flexibase

25462423

Analogs

36055771
36055772
40057703
40057706
40057708

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxo-N-phenyl-thiomorpholine-3-carboxamide (3R,6R)-6-[(4-fluorophenyl)methy…

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)	2.80	8.87	-16.38	1	4	0	49	358.438	4	↓ MOL2 SDF SMILES Flexibase

25462427

Analogs

36055771
36055772
40057703
40057706
40057708

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxo-N-phenyl-thiomorpholine-3-carboxamide (3S,6R)-6-[(4-fluorophenyl)methy…

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)	2.80	8.81	-12.65	1	4	0	49	358.438	4	↓ MOL2 SDF SMILES Flexibase

25462545

Analogs

32754689
32754690
32754691
32754692

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-N-(5-tert-butyl-2-methoxy-phenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxam (3R,6S)-N-(5-tert-butyl-2-methox…

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)	4.24	8.97	-12.66	2	5	0	67	430.545	6	↓ MOL2 SDF SMILES Flexibase

25462550

Analogs

32754689
32754690
32754691
32754692

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-N-(5-tert-butyl-2-methoxy-phenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxam (3S,6S)-N-(5-tert-butyl-2-methox…

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)	4.24	9.03	-15.75	2	5	0	67	430.545	6	↓ MOL2 SDF SMILES Flexibase

25462555

Analogs

32754689
32754690
32754691
32754692

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-N-(5-tert-butyl-2-methoxy-phenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxam (3R,6R)-N-(5-tert-butyl-2-methox…

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)	4.24	9.04	-15.91	2	5	0	67	430.545	6	↓ MOL2 SDF SMILES Flexibase

25462560

Analogs

32754689
32754690
32754691
32754692

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-N-(5-tert-butyl-2-methoxy-phenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxam (3S,6R)-N-(5-tert-butyl-2-methox…

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)	4.24	8.97	-12.82	2	5	0	67	430.545	6	↓ MOL2 SDF SMILES Flexibase

25462832

Analogs

25614148
25614152
40057703
40057706
40057708

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-5-oxo-thiomorpholine-3-carboxamide (3R,6S)-6-[(4-fluorophenyl)methy…

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)	2.96	8.29	-17.66	2	4	0	58	390.505	5	↓ MOL2 SDF SMILES Flexibase

25462837

Analogs

25614148
25614152
40057703
40057706
40057708

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-5-oxo-thiomorpholine-3-carboxamide (3S,6S)-6-[(4-fluorophenyl)methy…

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)	2.96	8.27	-21.21	2	4	0	58	390.505	5	↓ MOL2 SDF SMILES Flexibase

25462843

Analogs

25614148
25614152
40057703
40057706
40057708

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-5-oxo-thiomorpholine-3-carboxamide (3R,6R)-6-[(4-fluorophenyl)methy…

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)	2.96	8.28	-21.27	2	4	0	58	390.505	5	↓ MOL2 SDF SMILES Flexibase

25462849

Analogs

25614148
25614152
40057703
40057706
40057708

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-5-oxo-thiomorpholine-3-carboxamide (3S,6R)-6-[(4-fluorophenyl)methy…

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)	2.96	8.26	-17.5	2	4	0	58	390.505	5	↓ MOL2 SDF SMILES Flexibase

25462976

Analogs

32754611
32754612
32754613
32754614

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-N-(3-carbamoylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxamide (3R,6S)-N-(3-carbamoylphenyl)-6-…

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)	1.35	3.93	-27.27	4	6	0	101	387.436	5	↓ MOL2 SDF SMILES Flexibase

25462980

Analogs

32754611
32754612
32754613
32754614

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-N-(3-carbamoylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxamide (3S,6S)-N-(3-carbamoylphenyl)-6-…

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)	1.35	3.97	-31.53	4	6	0	101	387.436	5	↓ MOL2 SDF SMILES Flexibase

25462984

Analogs

32754611
32754612
32754613
32754614

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-N-(3-carbamoylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxamide (3R,6R)-N-(3-carbamoylphenyl)-6-…

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)	1.35	3.98	-31.38	4	6	0	101	387.436	5	↓ MOL2 SDF SMILES Flexibase

25462989

Analogs

32754611
32754612
32754613
32754614

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-N-(3-carbamoylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxamide (3S,6R)-N-(3-carbamoylphenyl)-6-…

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)	1.35	3.95	-27.28	4	6	0	101	387.436	5	↓ MOL2 SDF SMILES Flexibase

25463377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-[(4-fluorophenyl)methyl]-5-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiomorpholine-3 (3R,6S)-6-[(4-fluorophenyl)methy…

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)	2.65	6.81	-24.17	3	6	0	87	469.46	7	↓ MOL2 SDF SMILES Flexibase

25463382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-[(4-fluorophenyl)methyl]-5-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiomorpholine-3 (3R,6R)-6-[(4-fluorophenyl)methy…

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)	2.65	6.8	-27.53	3	6	0	87	469.46	7	↓ MOL2 SDF SMILES Flexibase

25463388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(4-fluorophenyl)methyl]-5-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiomorpholine-3 (3S,6S)-6-[(4-fluorophenyl)methy…

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)	2.65	6.81	-27.89	3	6	0	87	469.46	7	↓ MOL2 SDF SMILES Flexibase

25463394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-[(4-fluorophenyl)methyl]-5-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiomorpholine-3 (3S,6R)-6-[(4-fluorophenyl)methy…

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)	2.65	6.78	-24.16	3	6	0	87	469.46	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 147475
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 = 147475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=147475&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": "147475"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results