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ZINC Item

Suppliers, Protomers, & Similar Substances

6879044

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)	3.41	7.74	-19.37	2	8	0	110	393.428	6	↓ MOL2 SDF SMILES Flexibase

36635160

Analogs

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Popular Name: N-(4-acetamidophenyl)-2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide N-(4-acetamidophenyl)-2-[(8-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)	2.49	5.33	-23.77	3	9	0	122	422.47	6	↓ MOL2 SDF SMILES Flexibase

12539489

Analogs

12539492
39575710
6466196
6466197
4509890

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-phenyl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-phenyl-2-[(5-propyl-[1,2,…

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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)	4.55	11.13	-14.22	1	6	0	73	391.5	6	↓ MOL2 SDF SMILES Flexibase

12539492

Analogs

39575710
6466196
6466197
4509890
4509891

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-phenyl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-phenyl-2-[(5-propyl-[1,2,…

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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)	4.55	11.11	-14.14	1	6	0	73	391.5	6	↓ MOL2 SDF SMILES Flexibase

13409661

Analogs

23550343

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]terephthalic 2-[[2-[(5-ethyl-[1,2,4]triazino[…

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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)	3.62	9.27	-112.77	1	10	-2	153	449.448	7	↓ MOL2 SDF SMILES Flexibase

23931315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (2S)-2-[(5-ethyl-[1,2,4]triazino…

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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)	4.40	10.6	-14.03	1	6	0	73	431.443	5	↓ MOL2 SDF SMILES Flexibase

23931319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (2R)-2-[(5-ethyl-[1,2,4]triazino…

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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)	4.40	10.58	-13.8	1	6	0	73	431.443	5	↓ MOL2 SDF SMILES Flexibase

23931338

Analogs

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Popular Name: (2S)-N-[4-(difluoromethoxy)phenyl]-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-[4-(difluoromethoxy)pheny…

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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)	4.66	9.95	-18.23	1	7	0	82	443.479	7	↓ MOL2 SDF SMILES Flexibase

23931342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[4-(difluoromethoxy)phenyl]-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-[4-(difluoromethoxy)pheny…

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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)	4.66	9.93	-18.12	1	7	0	82	443.479	7	↓ MOL2 SDF SMILES Flexibase

23938577

Analogs

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Popular Name: (2S)-N-(2-chloro-5-nitro-phenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-(2-chloro-5-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)	4.62	11.68	-18.77	1	9	0	119	456.915	6	↓ MOL2 SDF SMILES Flexibase

23938579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-chloro-5-nitro-phenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-(2-chloro-5-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)	4.62	11.63	-18.6	1	9	0	119	456.915	6	↓ MOL2 SDF SMILES Flexibase

23938581

Analogs

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Popular Name: (2S)-N-(2,5-dichlorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-(2,5-dichlorophenyl)-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)	5.33	11.52	-14.05	1	6	0	73	446.363	5	↓ MOL2 SDF SMILES Flexibase

23938583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,5-dichlorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-(2,5-dichlorophenyl)-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)	5.33	11.48	-13.77	1	6	0	73	446.363	5	↓ MOL2 SDF SMILES Flexibase

23938594

Analogs

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Popular Name: (2S)-N-(2-cyanoethyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-phenyl-propanamide (2S)-N-(2-cyanoethyl)-2-[(5-ethy…

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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)	3.75	13.23	-17.61	0	7	0	88	430.537	7	↓ MOL2 SDF SMILES Flexibase

23938596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-cyanoethyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-phenyl-propanamide (2R)-N-(2-cyanoethyl)-2-[(5-ethy…

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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)	3.75	13.27	-17.62	0	7	0	88	430.537	7	↓ MOL2 SDF SMILES Flexibase

23938606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-ethyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-phenyl-propanamide (2R)-N-ethyl-2-[(5-ethyl-[1,2,4]…

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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)	4.67	12.75	-15.03	0	6	0	64	405.527	6	↓ MOL2 SDF SMILES Flexibase

23938608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-ethyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-phenyl-propanamide (2S)-N-ethyl-2-[(5-ethyl-[1,2,4]…

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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)	4.67	12.28	-14.59	0	6	0	64	405.527	6	↓ MOL2 SDF SMILES Flexibase

23938609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (2S)-2-[(5-ethyl-[1,2,4]triazino…

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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)	4.32	12.4	-15.35	1	6	0	73	419.554	5	↓ MOL2 SDF SMILES Flexibase

23938611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (2R)-2-[(5-ethyl-[1,2,4]triazino…

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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)	4.32	12.51	-15.39	1	6	0	73	419.554	5	↓ MOL2 SDF SMILES Flexibase

23941961

Analogs

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Popular Name: (2S)-N-(2,4-dichlorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-(2,4-dichlorophenyl)-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)	5.33	11.51	-12.65	1	6	0	73	446.363	5	↓ MOL2 SDF SMILES Flexibase

23941962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,4-dichlorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-(2,4-dichlorophenyl)-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)	5.33	11.5	-12.71	1	6	0	73	446.363	5	↓ MOL2 SDF SMILES Flexibase

23949068

Analogs

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Popular Name: N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetami N-[2-chloro-6-(trifluoromethyl)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)	5.16	11.53	-16.86	1	6	0	73	465.888	6	↓ MOL2 SDF SMILES Flexibase

23949071

Analogs

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Popular Name: (2S)-N-(2,3-dichlorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-(2,3-dichlorophenyl)-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)	5.31	11.47	-13.18	1	6	0	73	446.363	5	↓ MOL2 SDF SMILES Flexibase

23949075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,3-dichlorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-(2,3-dichlorophenyl)-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)	5.31	11.45	-13.3	1	6	0	73	446.363	5	↓ MOL2 SDF SMILES Flexibase

23949095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(5-chloro-2-methoxy-phenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2S)-N-(5-chloro-2-methoxy-pheny…

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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	10.31	-16.18	1	7	0	82	441.944	6	↓ MOL2 SDF SMILES Flexibase

23949099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(5-chloro-2-methoxy-phenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (2R)-N-(5-chloro-2-methoxy-pheny…

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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	10.31	-16.02	1	7	0	82	441.944	6	↓ MOL2 SDF SMILES Flexibase

23949134

Analogs

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Popular Name: (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(isopropylsulfamoyl)phenyl]propanam (2S)-2-[(5-ethyl-[1,2,4]triazino…

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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)	3.79	8.1	-23.61	2	9	0	119	498.634	8	↓ MOL2 SDF SMILES Flexibase

23949138

Analogs

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Popular Name: (2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(isopropylsulfamoyl)phenyl]propanam (2R)-2-[(5-ethyl-[1,2,4]triazino…

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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)	3.79	8.02	-23.23	2	9	0	119	498.634	8	↓ MOL2 SDF SMILES Flexibase

2784211

Analogs

35312198

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-Acetyl-phenyl)-2-(9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide N-(4-Acetyl-phenyl)-2-(9H-1,3,4,…

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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)	3.14	7.62	-17.24	2	7	0	101	377.429	5	↓ MOL2 SDF SMILES Flexibase

4169122

Analogs

44889121

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethoxyphenyl)-2-(fluoroBLAHyl)sulfanyl-acetamide N-(3,5-dimethoxyphenyl)-2-(fluor…

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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)	2.45	-2.01	-16.52	2	8	0	102	413.434	6	↓ MOL2 SDF SMILES Flexibase

4169123

Analogs

5528414
19097023
35312235
35312236
908078

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(methoxyBLAHyl)sulfanylacetyl]aminobenzoic 4-[2-(methoxyBLAHyl)sulfanylacet…

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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)	3.19	-3.21	-63.57	2	9	-1	132	408.419	6	↓ MOL2 SDF SMILES Flexibase

4169124

Analogs

35312235
35312236
908044

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(methoxyBLAHyl)sulfanylacetyl]aminobenzamide 2-[2-(methoxyBLAHyl)sulfanylacet…

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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)	2.05	-5.08	-18.3	4	9	0	135	408.443	6	↓ MOL2 SDF SMILES Flexibase

4169228

Analogs

5519361
5969612
6601142
35289671
35312201

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Popular Name: 2-(ethylBLAHyl)sulfanyl-N-(4-hydroxyphenyl)-acetamide 2-(ethylBLAHyl)sulfanyl-N-(4-hyd…

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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)	3.65	-4.29	-15.14	3	7	0	103	379.445	5	↓ MOL2 SDF SMILES Flexibase

5199736

Analogs

5739727

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Popular Name: N-(2-fluorophenyl)-2-BLAHylsulfanyl-acetamide N-(2-fluorophenyl)-2-BLAHylsulfa…

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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)	3.36	-2.01	-12.98	2	6	0	83	353.382	4	↓ MOL2 SDF SMILES Flexibase

15935250

Analogs

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Popular Name: N-(3-methoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide N-(3-methoxyphenyl)-2-[(8-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)	3.70	7.1	-17.16	2	7	0	93	379.445	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4818
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 = 4818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4818&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": "4818"        

    });
</script>

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