ZINC 12

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ZINC Item

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12400188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-fluorophenyl)sulfanylmethyl]-N',N'-dimethyl-1,3,5-triazine-2,4-diamine 6-[(2-fluorophenyl)sulfanylmethy…

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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)	2.32	-1.37	-10.65	2	5	0	68	279.344	4	↓ MOL2 SDF SMILES Flexibase

36967632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]benzoic 2-[(4,6-diamino-1,3,5-triazin-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)	0.57	7.2	-56.61	4	7	-1	131	276.301	4	↓ MOL2 SDF SMILES Flexibase

36970441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]benzoic 4-[[4-amino-6-(dimethylamino)-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)	2.11	10.29	-51.91	2	7	-1	108	304.355	5	↓ MOL2 SDF SMILES Flexibase

69898012

Analogs

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Popular Name: 6-[(3-bromophenyl)sulfanylmethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[(3-bromophenyl)sulfanylmethyl…

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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)	2.98	10.39	-8.78	2	5	0	68	340.25	4	↓ MOL2 SDF SMILES Flexibase

37181847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-aminophenyl)sulfanylmethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[(4-aminophenyl)sulfanylmethyl…

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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	7.63	-9.52	4	6	0	94	276.369	4	↓ MOL2 SDF SMILES Flexibase

37181991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-aminophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine 6-[(4-aminophenyl)sulfanylmethyl…

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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)	0.12	4.65	-8.8	6	6	0	117	248.315	3	↓ MOL2 SDF SMILES Flexibase

37192852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-amino-4-methyl-phenyl)sulfanylmethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[(2-amino-4-methyl-phenyl)sulf…

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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	8.48	-8.74	4	6	0	94	290.396	4	↓ MOL2 SDF SMILES Flexibase

37192935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-amino-4-methyl-phenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine 6-[(2-amino-4-methyl-phenyl)sulf…

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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)	0.90	5.39	-8.26	6	6	0	117	262.342	3	↓ MOL2 SDF SMILES Flexibase

37193506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-amino-2-methyl-phenyl)sulfanylmethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[(4-amino-2-methyl-phenyl)sulf…

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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)	1.65	8.34	-9.14	4	6	0	94	290.396	4	↓ MOL2 SDF SMILES Flexibase

37193589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-amino-2-methyl-phenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine 6-[(4-amino-2-methyl-phenyl)sulf…

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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)	0.50	5.21	-8.79	6	6	0	117	262.342	3	↓ MOL2 SDF SMILES Flexibase

37194140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-amino-2-fluoro-phenyl)sulfanylmethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[(4-amino-2-fluoro-phenyl)sulf…

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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)	1.37	7.69	-11.57	4	6	0	94	294.359	4	↓ MOL2 SDF SMILES Flexibase

37194223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-amino-2-fluoro-phenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine 6-[(4-amino-2-fluoro-phenyl)sulf…

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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	4.69	-10.9	6	6	0	117	266.305	3	↓ MOL2 SDF SMILES Flexibase

37194784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-amino-4-fluoro-phenyl)sulfanylmethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[(2-amino-4-fluoro-phenyl)sulf…

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)	1.78	7.77	-8.79	4	6	0	94	294.359	4	↓ MOL2 SDF SMILES Flexibase

37194867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-amino-4-fluoro-phenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine 6-[(2-amino-4-fluoro-phenyl)sulf…

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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)	0.62	4.79	-8.16	6	6	0	117	266.305	3	↓ MOL2 SDF SMILES Flexibase

37203923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-amino-6-chloro-phenyl)sulfanylmethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[(2-amino-6-chloro-phenyl)sulf…

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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)	2.27	8.38	-9.43	4	6	0	94	310.814	4	↓ MOL2 SDF SMILES Flexibase

37204006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-amino-6-chloro-phenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine 6-[(2-amino-6-chloro-phenyl)sulf…

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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)	1.11	5.29	-8.94	6	6	0	117	282.76	3	↓ MOL2 SDF SMILES Flexibase

37204639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-amino-2-chloro-phenyl)sulfanylmethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[(4-amino-2-chloro-phenyl)sulf…

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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)	1.88	8.1	-10.56	4	6	0	94	310.814	4	↓ MOL2 SDF SMILES Flexibase

37204722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-amino-2-chloro-phenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine 6-[(4-amino-2-chloro-phenyl)sulf…

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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)	0.73	5.1	-9.85	6	6	0	117	282.76	3	↓ MOL2 SDF SMILES Flexibase

37205392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-amino-4-bromo-phenyl)sulfanylmethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[(2-amino-4-bromo-phenyl)sulfa…

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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)	2.42	8.32	-8.33	4	6	0	94	355.265	4	↓ MOL2 SDF SMILES Flexibase

37205475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-amino-4-bromo-phenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine 6-[(2-amino-4-bromo-phenyl)sulfa…

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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)	1.26	5.35	-7.73	6	6	0	117	327.211	3	↓ MOL2 SDF SMILES Flexibase

49372803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-methoxyphenyl)sulfanylmethyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine 6-[(2-methoxyphenyl)sulfanylmeth…

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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)	2.21	9.08	-11.39	2	6	0	77	291.38	5	↓ MOL2 SDF SMILES Flexibase

49372829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-methoxyphenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine 6-[(2-methoxyphenyl)sulfanylmeth…

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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)	1.05	6.11	-10.64	4	6	0	100	263.326	4	↓ MOL2 SDF SMILES Flexibase

49373032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4-dimethyl-6-(m-tolylsulfanylmethyl)-1,3,5-triazine-2,4-diamine N4,N4-dimethyl-6-(m-tolylsulfany…

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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)	2.62	10.57	-8.45	2	5	0	68	275.381	4	↓ MOL2 SDF SMILES Flexibase

49373036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4-dimethyl-6-[(1S)-1-(m-tolylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine N4,N4-dimethyl-6-[(1S)-1-(m-toly…

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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)	2.99	11.32	-8.14	2	5	0	68	289.408	4	↓ MOL2 SDF SMILES Flexibase

49373038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4-dimethyl-6-[(1R)-1-(m-tolylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine N4,N4-dimethyl-6-[(1R)-1-(m-toly…

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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)	2.99	11.35	-7.96	2	5	0	68	289.408	4	↓ MOL2 SDF SMILES Flexibase

49373078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(m-tolylsulfanylmethyl)-1,3,5-triazine-2,4-diamine 6-(m-tolylsulfanylmethyl)-1,3,5-…

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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)	1.47	7.44	-8.13	4	5	0	91	247.327	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5117
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 = 5117 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5117&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', {
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    });
</script>

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