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ZINC Item

Suppliers, Protomers, & Similar Substances

61700748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-methyl-3-nitro-aniline N-[[(7R)-7-bicyclo[4.2.0]octa-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)	3.72	9.75	-8.88	1	4	0	58	268.316	4	↓ MOL2 SDF SMILES Flexibase

61700749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-methyl-3-nitro-aniline N-[[(7S)-7-bicyclo[4.2.0]octa-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)	3.72	9.75	-8.86	1	4	0	58	268.316	4	↓ MOL2 SDF SMILES Flexibase

40233406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxami N-[[(8S)-8-bicyclo[4.2.0]octa-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)	2.42	5.88	-11.55	2	3	0	49	297.379	3	↓ MOL2 SDF SMILES Flexibase

40233407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxami N-[[(8R)-8-bicyclo[4.2.0]octa-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)	2.42	5.88	-11.49	2	3	0	49	297.379	3	↓ MOL2 SDF SMILES Flexibase

40332513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]benzenesulfonamide 3-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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	3.68	-12.28	3	4	0	72	288.372	4	↓ MOL2 SDF SMILES Flexibase

40332514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]benzenesulfonamide 3-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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	3.69	-10.77	3	4	0	72	288.372	4	↓ MOL2 SDF SMILES Flexibase

40332515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]benzenesulfonamide 4-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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	3.68	-12.56	3	4	0	72	288.372	4	↓ MOL2 SDF SMILES Flexibase

40332516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]benzenesulfonamide 4-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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	3.69	-10.95	3	4	0	72	288.372	4	↓ MOL2 SDF SMILES Flexibase

40332517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]benzenesulfonamide 2-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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	4.12	-12.31	3	4	0	72	288.372	4	↓ MOL2 SDF SMILES Flexibase

40332518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]benzenesulfonamide 2-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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	4.11	-10.45	3	4	0	72	288.372	4	↓ MOL2 SDF SMILES Flexibase

40332519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-fluoro-benzenesulfonamide 2-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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)	2.17	4.19	-11.41	3	4	0	72	306.362	4	↓ MOL2 SDF SMILES Flexibase

40332520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-fluoro-benzenesulfonamide 2-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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)	2.17	4.19	-9.81	3	4	0	72	306.362	4	↓ MOL2 SDF SMILES Flexibase

40332521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-methyl-benzenesulfonamide 5-amino-N-[[(7R)-7-bicyclo[4.2.0…

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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	4.6	-10.54	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-methyl-benzenesulfonamide 5-amino-N-[[(7S)-7-bicyclo[4.2.0…

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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	4.6	-12.41	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-2-chloro-benzenesulfonamide 5-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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)	2.28	3.75	-11.98	3	4	0	72	322.817	4	↓ MOL2 SDF SMILES Flexibase

40332524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-2-chloro-benzenesulfonamide 5-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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)	2.28	3.76	-10.27	3	4	0	72	322.817	4	↓ MOL2 SDF SMILES Flexibase

40332525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-2-chloro-benzenesulfonamide 4-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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)	2.28	3.75	-12.24	3	4	0	72	322.817	4	↓ MOL2 SDF SMILES Flexibase

40332526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-2-chloro-benzenesulfonamide 4-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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)	2.28	3.76	-10.58	3	4	0	72	322.817	4	↓ MOL2 SDF SMILES Flexibase

40332527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-chloro-benzenesulfonamide 3-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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)	2.68	4.26	-11.13	3	4	0	72	322.817	4	↓ MOL2 SDF SMILES Flexibase

40332528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-chloro-benzenesulfonamide 3-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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)	2.68	4.27	-9.83	3	4	0	72	322.817	4	↓ MOL2 SDF SMILES Flexibase

40332529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-hydroxy-benzenesulfonamide 3-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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)	1.79	0.94	-13.28	4	5	0	92	304.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	1.71	-44.08	3	5	-1	95	303.363	4	↓ MOL2 SDF SMILES Flexibase

40332530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-hydroxy-benzenesulfonamide 3-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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)	1.79	0.95	-11.65	4	5	0	92	304.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	1.72	-44.72	3	5	-1	95	303.363	4	↓ MOL2 SDF SMILES Flexibase

40332531

Analogs

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Popular Name: 3-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-fluoro-benzenesulfonamide 3-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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)	2.17	3.77	-11.52	3	4	0	72	306.362	4	↓ MOL2 SDF SMILES Flexibase

40332532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-fluoro-benzenesulfonamide 3-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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)	2.17	3.79	-10.2	3	4	0	72	306.362	4	↓ MOL2 SDF SMILES Flexibase

40332533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-methyl-benzenesulfonamide 3-amino-N-[[(7R)-7-bicyclo[4.2.0…

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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	4.48	-10.84	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332534

Analogs

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Popular Name: 3-amino-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-methyl-benzenesulfonamide 3-amino-N-[[(7S)-7-bicyclo[4.2.0…

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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	4.48	-12.21	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332535

Analogs

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Popular Name: 3-amino-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-methyl-benzenesulfonamide 3-amino-N-[[(7R)-7-bicyclo[4.2.0…

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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)	2.43	4.7	-10.64	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332536

Analogs

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Popular Name: 3-amino-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-methyl-benzenesulfonamide 3-amino-N-[[(7S)-7-bicyclo[4.2.0…

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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)	2.43	4.7	-12.51	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332537

Analogs

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Popular Name: 1-(4-aminophenyl)-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]methanesulfonamide 1-(4-aminophenyl)-N-[[(8S)-8-bic…

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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)	1.73	4.4	-15.7	3	4	0	72	302.399	5	↓ MOL2 SDF SMILES Flexibase

40332538

Analogs

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Popular Name: 1-(4-aminophenyl)-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]methanesulfonamide 1-(4-aminophenyl)-N-[[(8R)-8-bic…

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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)	1.73	4.4	-12.75	3	4	0	72	302.399	5	↓ MOL2 SDF SMILES Flexibase

40332539

Analogs

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Popular Name: 2-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-chloro-benzenesulfonamide 2-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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)	2.68	4.64	-11.16	3	4	0	72	322.817	4	↓ MOL2 SDF SMILES Flexibase

40332540

Analogs

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Popular Name: 2-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-chloro-benzenesulfonamide 2-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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)	2.68	4.63	-9.53	3	4	0	72	322.817	4	↓ MOL2 SDF SMILES Flexibase

40332541

Analogs

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Popular Name: 5-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-2-fluoro-benzenesulfonamide 5-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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)	1.76	3.44	-12.82	3	4	0	72	306.362	4	↓ MOL2 SDF SMILES Flexibase

40332542

Analogs

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Popular Name: 5-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-2-fluoro-benzenesulfonamide 5-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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)	1.76	3.45	-11.07	3	4	0	72	306.362	4	↓ MOL2 SDF SMILES Flexibase

40332543

Analogs

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Popular Name: 3-amino-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-methyl-benzenesulfonamide 3-amino-N-[[(7R)-7-bicyclo[4.2.0…

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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	4.36	-10.67	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332544

Analogs

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Popular Name: 3-amino-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-methyl-benzenesulfonamide 3-amino-N-[[(7S)-7-bicyclo[4.2.0…

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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	4.36	-12.2	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332545

Analogs

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Popular Name: 1-(3-aminophenyl)-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]methanesulfonamide 1-(3-aminophenyl)-N-[[(8S)-8-bic…

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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)	1.71	4.39	-15.6	3	4	0	72	302.399	5	↓ MOL2 SDF SMILES Flexibase

40332546

Analogs

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Popular Name: 1-(3-aminophenyl)-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]methanesulfonamide 1-(3-aminophenyl)-N-[[(8R)-8-bic…

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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)	1.71	4.39	-12.75	3	4	0	72	302.399	5	↓ MOL2 SDF SMILES Flexibase

40332547

Analogs

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Popular Name: 4-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-2-bromo-benzenesulfonamide 4-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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)	2.41	4.44	-12.11	3	4	0	72	367.268	4	↓ MOL2 SDF SMILES Flexibase

40332548

Analogs

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Popular Name: 4-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-2-bromo-benzenesulfonamide 4-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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)	2.41	4.44	-10.57	3	4	0	72	367.268	4	↓ MOL2 SDF SMILES Flexibase

40332549

Analogs

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Popular Name: 2-amino-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-methyl-benzenesulfonamide 2-amino-N-[[(7R)-7-bicyclo[4.2.0…

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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	4.74	-10.21	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332550

Analogs

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Popular Name: 2-amino-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-methyl-benzenesulfonamide 2-amino-N-[[(7S)-7-bicyclo[4.2.0…

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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	4.74	-11.95	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332551

Analogs

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Popular Name: 4-amino-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-methyl-benzenesulfonamide 4-amino-N-[[(7R)-7-bicyclo[4.2.0…

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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	4.6	-10.79	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332552

Analogs

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Popular Name: 4-amino-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-methyl-benzenesulfonamide 4-amino-N-[[(7S)-7-bicyclo[4.2.0…

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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	4.6	-12.64	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332553

Analogs

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Popular Name: 2-amino-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-bromo-benzenesulfonamide 2-amino-N-[[(8S)-8-bicyclo[4.2.0…

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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)	2.81	4.74	-11.08	3	4	0	72	367.268	4	↓ MOL2 SDF SMILES Flexibase

40332554

Analogs

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Popular Name: 2-amino-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4-bromo-benzenesulfonamide 2-amino-N-[[(8R)-8-bicyclo[4.2.0…

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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)	2.81	4.73	-9.52	3	4	0	72	367.268	4	↓ MOL2 SDF SMILES Flexibase

40332556

Analogs

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Popular Name: 2-amino-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-methyl-benzenesulfonamide 2-amino-N-[[(7R)-7-bicyclo[4.2.0…

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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)	2.43	5.07	-9.48	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-methyl-benzenesulfonamide 2-amino-N-[[(7S)-7-bicyclo[4.2.0…

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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)	2.43	5.06	-10.49	3	4	0	72	302.399	4	↓ MOL2 SDF SMILES Flexibase

40332561

Analogs

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Popular Name: 3-amino-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-methyl-pyrazole-4-sulfonamide 3-amino-N-[[(7R)-7-bicyclo[4.2.0…

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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)	0.58	2.54	-13.8	3	6	0	90	292.364	4	↓ MOL2 SDF SMILES Flexibase

40332562

Analogs

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Popular Name: 3-amino-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-methyl-pyrazole-4-sulfonamide 3-amino-N-[[(7S)-7-bicyclo[4.2.0…

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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)	0.58	2.54	-14.41	3	6	0	90	292.364	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5474
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 = 5474 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=5474&filter.purchasability=annotated

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<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": "5474"        

    });
</script>

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