ZINC 12

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ZINC Item

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13266032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furylmethyl)-4-oxo-2-[2-oxo-2-(sec-butylcarbamoylamino)ethyl]sulfanyl-quinazoline-7-carboxylic 3-(2-furylmethyl)-4-oxo-2-[2-oxo…

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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	8.62	-58.11	2	10	-1	146	457.488	8	↓ MOL2 SDF SMILES Flexibase

13266033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furylmethyl)-4-oxo-2-[2-oxo-2-(sec-butylcarbamoylamino)ethyl]sulfanyl-quinazoline-7-carboxylic 3-(2-furylmethyl)-4-oxo-2-[2-oxo…

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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	8.62	-58.1	2	10	-1	146	457.488	8	↓ MOL2 SDF SMILES Flexibase

13266034

Analogs

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Popular Name: 2-[2-(3-ethoxypropylcarbamoylamino)-2-oxo-ethyl]sulfanyl-3-(2-furylmethyl)-4-oxo-quinazoline-7-carbo 2-[2-(3-ethoxypropylcarbamoylami…

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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)	2.10	7.65	-58.63	2	11	-1	156	487.514	11	↓ MOL2 SDF SMILES Flexibase

13266106

Analogs

13034325

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Popular Name: 2-[2-(diisopropylamino)-2-oxo-ethyl]sulfanyl-3-(2-furylmethyl)-4-oxo-quinazoline-7-carboxylic 2-[2-(diisopropylamino)-2-oxo-et…

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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)	3.41	10.79	-49.84	0	8	-1	108	442.517	8	↓ MOL2 SDF SMILES Flexibase

13266676

Analogs

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Popular Name: 2-[2-(butyl-sec-butyl-amino)-2-oxo-ethyl]sulfanyl-3-(2-furylmethyl)-4-oxo-quinazoline-7-carboxylic 2-[2-(butyl-sec-butyl-amino)-2-o…

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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)	4.71	12.71	-50.05	0	8	-1	108	470.571	11	↓ MOL2 SDF SMILES Flexibase

13266677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(butyl-sec-butyl-amino)-2-oxo-ethyl]sulfanyl-3-(2-furylmethyl)-4-oxo-quinazoline-7-carboxylic 2-[2-(butyl-sec-butyl-amino)-2-o…

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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)	4.71	12.71	-50.03	0	8	-1	108	470.571	11	↓ MOL2 SDF SMILES Flexibase

13266803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furylmethyl)-4-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-quinazoline-7-carboxyli 3-(2-furylmethyl)-4-oxo-2-[2-oxo…

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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)	2.74	7.11	-51.46	1	8	-1	117	440.379	8	↓ MOL2 SDF SMILES Flexibase

13267082

Analogs

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Popular Name: 2-[2-(bis(2-methoxyethyl)amino)-2-oxo-ethyl]sulfanyl-3-(2-furylmethyl)-4-oxo-quinazoline-7-carboxyli 2-[2-(bis(2-methoxyethyl)amino)-…

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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)	2.03	8.08	-50.78	0	10	-1	127	474.515	12	↓ MOL2 SDF SMILES Flexibase

13273985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R)-1-carboxy-3-methyl-butyl]amino]-2-oxo-ethyl]sulfanyl-3-(2-furylmethyl)-4-oxo-quinazoline 2-[2-[[(1R)-1-carboxy-3-methyl-b…

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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	8.94	-104.55	1	10	-2	157	471.491	10	↓ MOL2 SDF SMILES Flexibase

13273986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S)-1-carboxy-3-methyl-butyl]amino]-2-oxo-ethyl]sulfanyl-3-(2-furylmethyl)-4-oxo-quinazoline 2-[2-[[(1S)-1-carboxy-3-methyl-b…

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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	8.99	-104.54	1	10	-2	157	471.491	10	↓ MOL2 SDF SMILES Flexibase

13280383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furylmethyl)-4-oxo-2-propylsulfanyl-quinazoline-7-carboxylic 3-(2-furylmethyl)-4-oxo-2-propyl…

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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)	3.59	9.05	-50.12	0	6	-1	88	343.384	6	↓ MOL2 SDF SMILES Flexibase

13280434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-butoxy-2-oxo-ethyl)sulfanyl-3-(2-furylmethyl)-4-oxo-quinazoline-7-carboxylic 2-(2-butoxy-2-oxo-ethyl)sulfanyl…

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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)	4.01	10.77	-49.86	0	8	-1	114	415.447	10	↓ MOL2 SDF SMILES Flexibase

13280440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-allophanoyl-2-methyl-propyl]sulfanyl-3-(2-furylmethyl)-4-oxo-quinazoline-7-carboxylic 2-[(1R)-1-allophanoyl-2-methyl-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)	2.20	7.08	-57.73	3	10	-1	160	443.461	7	↓ MOL2 SDF SMILES Flexibase

13280441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-allophanoyl-2-methyl-propyl]sulfanyl-3-(2-furylmethyl)-4-oxo-quinazoline-7-carboxylic 2-[(1S)-1-allophanoyl-2-methyl-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)	2.20	7.14	-61.87	3	10	-1	160	443.461	7	↓ MOL2 SDF SMILES Flexibase

13280453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(2-cyanoethylamino)-2-oxo-ethyl]sulfanyl-3-(2-furylmethyl)-4-oxo-quinazoline-7-carboxylic 2-[2-(2-cyanoethylamino)-2-oxo-e…

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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)	1.27	7.16	-57.31	1	9	-1	141	411.419	8	↓ MOL2 SDF SMILES Flexibase

57933198

Analogs

25048135

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butylsulfanyl-7-chloro-3-(2-furylmethyl)quinazolin-4-one 2-butylsulfanyl-7-chloro-3-(2-fu…

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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)	4.91	10.66	-7.02	0	4	0	48	348.855	6	↓ MOL2 SDF SMILES Flexibase

57933918

Analogs

25048847
9010819

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butylsulfanyl-3-(2-furylmethyl)quinazolin-4-one 2-butylsulfanyl-3-(2-furylmethyl…

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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)	4.26	10.15	-9.33	0	4	0	48	314.41	6	↓ MOL2 SDF SMILES Flexibase

58307432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(2-furylmethyl)-4-oxo-quinazolin-2-yl]sulfanyl-N,N-dimethyl-propane-1-sulfonamide 3-[3-(2-furylmethyl)-4-oxo-quina…

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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	7.45	-18.34	0	7	0	85	407.517	8	↓ MOL2 SDF SMILES Flexibase

14569662

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)	3.21	10.27	-20.83	2	10	0	133	486.55	9	↓ MOL2 SDF SMILES Flexibase

14569664

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)	3.21	10.27	-20.67	2	10	0	133	486.55	9	↓ MOL2 SDF SMILES Flexibase

65724358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[7-chloro-3-(2-furylmethyl)-4-oxo-quinazolin-2-yl]sulfanylpentanamide 5-[7-chloro-3-(2-furylmethyl)-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)	3.25	7.51	-14.73	2	6	0	91	391.88	8	↓ MOL2 SDF SMILES Flexibase

69814477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furylmethyl)-2-(2-hydroxy-2-methyl-propyl)sulfanyl-quinazolin-4-one 3-(2-furylmethyl)-2-(2-hydroxy-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)	3.00	6.61	-11.31	1	5	0	68	330.409	5	↓ MOL2 SDF SMILES Flexibase

41771290

Analogs

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Popular Name: butyl 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)	4.12	11.11	-11.05	0	6	0	74	372.446	9	↓ MOL2 SDF SMILES Flexibase

38136931

Analogs

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Popular Name: 2-(chloromethyl)-3-[(1S)-1-(2-furyl)ethyl]quinazolin-4-one 2-(chloromethyl)-3-[(1S)-1-(2-fu…

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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)	2.95	9.63	-13.95	0	4	0	48	288.734	3	↓ MOL2 SDF SMILES Flexibase

38136932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-3-[(1R)-1-(2-furyl)ethyl]quinazolin-4-one 2-(chloromethyl)-3-[(1R)-1-(2-fu…

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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)	2.95	9.63	-14	0	4	0	48	288.734	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 65378
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 = 65378 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65378&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": "65378"        

    });
</script>

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