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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

49420916

Zinc Item 49420916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1,1,3-trioxo-4-(p-tolyl)pyrido[2,3-e][1,2,4]thiadiazin-2-yl]acetonitrile 2-[1,1,3-trioxo-4-(p-tolyl)pyrid…

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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)	2.06	6.04	-17.72	0	7	0	94	328.353	2	↓ MOL2 SDF SMILES Flexibase

49420923

Zinc Item 49420923

Analogs

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Popular Name: isopropyl isopropyl

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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)	2.88	8.17	-18.4	0	8	0	97	389.433	5	↓ MOL2 SDF SMILES Flexibase

49420929

Zinc Item 49420929

Analogs

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Popular Name: 2-[4-(4-methoxyphenyl)-1,1,3-trioxo-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]acetonitrile 2-[4-(4-methoxyphenyl)-1,1,3-tri…

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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)	1.67	4.66	-18.31	0	8	0	104	344.352	3	↓ MOL2 SDF SMILES Flexibase

49420934

Zinc Item 49420934

Analogs

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Popular Name: ethyl ethyl

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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)	2.12	6.07	-18.39	0	9	0	106	391.405	6	↓ MOL2 SDF SMILES Flexibase

49420942

Zinc Item 49420942

Analogs

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Popular Name: 2-[4-(3-methylsulfanylphenyl)-1,1,3-trioxo-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]acetonitrile 2-[4-(3-methylsulfanylphenyl)-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)	2.02	6.39	-19.73	0	7	0	94	360.42	3	↓ MOL2 SDF SMILES Flexibase

49420950

Zinc Item 49420950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	2.50	7.8	-17.95	0	8	0	97	407.473	6	↓ MOL2 SDF SMILES Flexibase

49420954

Zinc Item 49420954

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)	2.12	6.87	-18.1	0	8	0	97	393.446	5	↓ MOL2 SDF SMILES Flexibase

49420961

Zinc Item 49420961

Analogs

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Popular Name: tert-butyl tert-butyl

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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	7.96	-18.42	0	8	0	97	407.423	5	↓ MOL2 SDF SMILES Flexibase

49420965

Zinc Item 49420965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(4-fluorophenyl)-1,1,3-trioxo-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]acetonitrile 2-[4-(4-fluorophenyl)-1,1,3-trio…

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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)	1.78	5.44	-16.97	0	7	0	94	332.316	2	↓ MOL2 SDF SMILES Flexibase

49420974

Zinc Item 49420974

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)	1.86	5.91	-17.23	0	8	0	97	365.342	4	↓ MOL2 SDF SMILES Flexibase

49420975

Zinc Item 49420975

Analogs

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Popular Name: ethyl ethyl

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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)	2.72	7.29	-18.41	0	8	0	97	395.824	5	↓ MOL2 SDF SMILES Flexibase

49420978

Zinc Item 49420978

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)	2.35	6.36	-18.61	0	8	0	97	381.797	4	↓ MOL2 SDF SMILES Flexibase

49420979

Zinc Item 49420979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	2.61	7.48	-19.06	0	8	0	97	393.396	5	↓ MOL2 SDF SMILES Flexibase

49420980

Zinc Item 49420980

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)	2.23	6.55	-19.33	0	8	0	97	379.369	4	↓ MOL2 SDF SMILES Flexibase

49420983

Zinc Item 49420983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(4-fluoro-3-methyl-phenyl)-1,1,3-trioxo-pyrido[2,3-e][1,2,4]thiadiazin-2-yl]acetonitrile 2-[4-(4-fluoro-3-methyl-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)	2.15	6.08	-17.03	0	7	0	94	346.343	2	↓ MOL2 SDF SMILES Flexibase

49420984

Zinc Item 49420984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	2.61	7.48	-17.12	0	8	0	97	393.396	5	↓ MOL2 SDF SMILES Flexibase

49420986

Zinc Item 49420986

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)	2.23	6.55	-17.33	0	8	0	97	379.369	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 567649
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 = 567649 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=567649&filter.purchasability=annotated

Embed Link to Results

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