ZINC 12

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)	1.23	5.67	-16.16	2	6	0	82	354.815	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	5.97	-57.93	3	6	1	83	355.823	5	↓ MOL2 SDF SMILES Flexibase

34560367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)methyl

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)	1.23	5.48	-15.29	2	6	0	82	354.815	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	5.78	-60.35	3	6	1	83	355.823	5	↓ MOL2 SDF SMILES Flexibase

34560368

Analogs

22048217

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)methyl

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)	1.23	5.47	-13.79	2	6	0	82	354.815	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	5.79	-60.58	3	6	1	83	355.823	5	↓ MOL2 SDF SMILES Flexibase

34560369

Analogs

22048217

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)methyl

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)	1.23	5.65	-14.49	2	6	0	82	354.815	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	5.96	-57.99	3	6	1	83	355.823	5	↓ MOL2 SDF SMILES Flexibase

34560370

Analogs

2003375

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	-0.43	2.4	-15.08	2	5	0	73	248.691	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	2.69	-56.39	3	5	1	74	249.699	2	↓ MOL2 SDF SMILES Flexibase

34560371

Analogs

2003375

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	-0.43	2.2	-14.27	2	5	0	73	248.691	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	2.51	-58.63	3	5	1	74	249.699	2	↓ MOL2 SDF SMILES Flexibase

34560372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	-0.43	2.2	-12.66	2	5	0	73	248.691	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	2.52	-58.78	3	5	1	74	249.699	2	↓ MOL2 SDF SMILES Flexibase

34560373

Analogs

2003375

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	-0.43	2.38	-13.49	2	5	0	73	248.691	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	2.69	-56.34	3	5	1	74	249.699	2	↓ MOL2 SDF SMILES Flexibase

20613995

Analogs

20613997
20613999
20614001
33874348
33874350

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-(acetoxymethyl)-7-[3-(5-methyl-3-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicy (6S,7S)-3-(acetoxymethyl)-7-[3-(…

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)	-0.49	7.83	-76.26	1	13	-1	179	452.425	9	↓ MOL2 SDF SMILES Flexibase

20613997

Analogs

20613999
20614001
33874348
33874350
33874352

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-(acetoxymethyl)-7-[3-(5-methyl-3-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicy (6R,7S)-3-(acetoxymethyl)-7-[3-(…

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)	-0.49	7.61	-77.2	1	13	-1	179	452.425	9	↓ MOL2 SDF SMILES Flexibase

20613999

Analogs

20614001
33874348
33874350
33874352
33874354

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-(acetoxymethyl)-7-[3-(5-methyl-3-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicy (6S,7R)-3-(acetoxymethyl)-7-[3-(…

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)	-0.49	7.67	-71.14	1	13	-1	179	452.425	9	↓ MOL2 SDF SMILES Flexibase

20614001

Analogs

33874348
33874350
33874352
33874354
20613995

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-(acetoxymethyl)-7-[3-(5-methyl-3-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicy (6R,7R)-3-(acetoxymethyl)-7-[3-(…

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)	-0.49	8	-75.99	1	13	-1	179	452.425	9	↓ MOL2 SDF SMILES Flexibase

20614003

Analogs

20614005
20614007
20614009

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-(acetoxymethyl)-7-[4-(4-nitropyrazol-1-yl)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]o (6S,7S)-3-(acetoxymethyl)-7-[4-(…

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)	-0.63	7.19	-78.33	1	13	-1	179	452.425	10	↓ MOL2 SDF SMILES Flexibase

20614005

Analogs

20614007
20614009
20614003

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-(acetoxymethyl)-7-[4-(4-nitropyrazol-1-yl)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]o (6R,7S)-3-(acetoxymethyl)-7-[4-(…

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)	-0.63	7.08	-80.28	1	13	-1	179	452.425	10	↓ MOL2 SDF SMILES Flexibase

20614007

Analogs

20614009
20614003
20614005

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-(acetoxymethyl)-7-[4-(4-nitropyrazol-1-yl)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]o (6S,7R)-3-(acetoxymethyl)-7-[4-(…

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)	-0.63	7.05	-79.07	1	13	-1	179	452.425	10	↓ MOL2 SDF SMILES Flexibase

20614009

Analogs

20614003
20614005

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-(acetoxymethyl)-7-[4-(4-nitropyrazol-1-yl)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]o (6R,7R)-3-(acetoxymethyl)-7-[4-(…

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)	-0.63	7.11	-76.69	1	13	-1	179	452.425	10	↓ MOL2 SDF SMILES Flexibase

71602927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-3-(imidazo[2,1-f]pyr (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,…

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)	-4.59	6.83	-65.77	3	14	0	185	515.537	7	↓ MOL2 SDF SMILES Flexibase

22705430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-(acetoxymethyl)-7-[3-(3-methoxy-4-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabic (6S,7S)-3-(acetoxymethyl)-7-[3-(…

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)	-0.72	4.59	-71.83	1	14	-1	189	468.424	10	↓ MOL2 SDF SMILES Flexibase

22705434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-(acetoxymethyl)-7-[3-(3-methoxy-4-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabic (6S,7R)-3-(acetoxymethyl)-7-[3-(…

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)	-0.72	4.46	-75.3	1	14	-1	189	468.424	10	↓ MOL2 SDF SMILES Flexibase

22705437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-(acetoxymethyl)-7-[3-(3-methoxy-4-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabic (6R,7S)-3-(acetoxymethyl)-7-[3-(…

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)	-0.72	4.37	-73.11	1	14	-1	189	468.424	10	↓ MOL2 SDF SMILES Flexibase

22705439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-(acetoxymethyl)-7-[3-(3-methoxy-4-nitro-pyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabic (6R,7R)-3-(acetoxymethyl)-7-[3-(…

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)	-0.72	4.68	-73.43	1	14	-1	189	468.424	10	↓ MOL2 SDF SMILES Flexibase

22745012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-(acetoxymethyl)-7-[[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azab (6S,7S)-3-(acetoxymethyl)-7-[[2-…

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)	0.12	6.65	-75.15	1	10	-1	134	486.324	7	↓ MOL2 SDF SMILES Flexibase

22745015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-(acetoxymethyl)-7-[[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azab (6R,7S)-3-(acetoxymethyl)-7-[[2-…

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)	0.12	6.43	-72.36	1	10	-1	134	486.324	7	↓ MOL2 SDF SMILES Flexibase

22745019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-(acetoxymethyl)-7-[[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azab (6S,7R)-3-(acetoxymethyl)-7-[[2-…

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)	0.12	6.54	-78.03	1	10	-1	134	486.324	7	↓ MOL2 SDF SMILES Flexibase

22745023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-(acetoxymethyl)-7-[[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azab (6R,7R)-3-(acetoxymethyl)-7-[[2-…

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)	0.12	6.73	-74.48	1	10	-1	134	486.324	7	↓ MOL2 SDF SMILES Flexibase

26144689

Analogs

34473082
34473083
34473084
34473085
34473086

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[2-(2-aminothiazol-4-yl)acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2 (6R,7R)-7-[[2-(2-aminothiazol-4-…

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)	0.02	3.61	-66.94	3	8	-1	128	365.416	5	↓ MOL2 SDF SMILES Flexibase

26144804

Analogs

39328241

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic (6R,7R)-3-methoxy-8-oxo-7-[(2-ph…

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)	-0.47	5.9	-69.76	1	8	-1	108	363.371	6	↓ MOL2 SDF SMILES Flexibase

26145734

Analogs

26145739

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[(4-acetamidobenzoyl)oxymethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-th (6S,7R)-3-[(4-acetamidobenzoyl)o…

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)	3.15	10.82	-82.69	2	10	-1	145	609.489	10	↓ MOL2 SDF SMILES Flexibase

26145739

Analogs

26145734

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[(4-acetamidobenzoyl)oxymethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-th (6R,7R)-3-[(4-acetamidobenzoyl)o…

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)	3.15	11.12	-79.49	2	10	-1	145	609.489	10	↓ MOL2 SDF SMILES Flexibase

26147537

Analogs

29571168

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-chloro-7-[[2-(4-hydroxyphenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-c (6R,7R)-3-chloro-7-[[2-(4-hydrox…

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)	0.39	3.26	-66.34	2	8	-1	119	383.789	5	↓ MOL2 SDF SMILES Flexibase

13544613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-(acetoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-car (6R,7S)-3-(acetoxymethyl)-8-oxo-…

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)	0.54	7.24	-70.72	1	9	-1	125	405.408	8	↓ MOL2 SDF SMILES Flexibase

13544614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-car (6R,7R)-3-(acetoxymethyl)-8-oxo-…

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)	0.54	7.4	-69.24	1	9	-1	125	405.408	8	↓ MOL2 SDF SMILES Flexibase

13544744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6R,7R)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl [(6R,7R)-8-oxo-7-[[2-(2-thienyl)…

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)	0.87	6.5	-16.49	1	6	0	76	352.437	6	↓ MOL2 SDF SMILES Flexibase

26148094

Analogs

26148402
34560366
34560368
34560369

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-chloro-7-[[2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-ca (6R,7R)-3-chloro-7-[[2-(4-methox…

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)	1.05	5.81	-62.77	1	7	-1	99	381.817	5	↓ MOL2 SDF SMILES Flexibase

26148102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-chloro-8-oxo-7-[[2-(2-phenylthiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene (6R,7R)-3-chloro-8-oxo-7-[[2-(2-…

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)	2.08	7.49	-65.17	1	7	-1	102	434.906	5	↓ MOL2 SDF SMILES Flexibase

56834421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-(acetoxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbo (6S,7S)-3-(acetoxymethyl)-7-[for…

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)	-1.15	4.63	-58.99	1	9	-1	127	315.283	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.15	5.68	-115.85	0	9	-2	130	314.275	5	↓ MOL2 SDF SMILES Flexibase

56834422

Analogs

40956669

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-(acetoxymethyl)-7-[hydroxy-(2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en (6R,7S)-3-(acetoxymethyl)-7-[hyd…

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)	0.59	7.96	-73.71	1	9	-1	127	405.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	8.77	-120.92	0	9	-2	130	404.4	7	↓ MOL2 SDF SMILES Flexibase

59211157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-3-[(E)-2-(5,6, (6R,7S)-7-[[(2E)-2-allyloxyimino…

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)	1.42	6.13	-74.77	3	13	-1	189	599.7	10	↓ MOL2 SDF SMILES Flexibase

59211158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-3-[(E)-2-(5,6, (6R,7R)-7-[[(2E)-2-allyloxyimino…

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)	1.42	6.34	-74.86	3	13	-1	189	599.7	10	↓ MOL2 SDF SMILES Flexibase

59211159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-3-[(E)-2-(5,6, (6S,7S)-7-[[(2E)-2-allyloxyimino…

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)	1.42	6.34	-74.98	3	13	-1	189	599.7	10	↓ MOL2 SDF SMILES Flexibase

59211160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-3-[(E)-2-(5,6, (6S,7R)-7-[[(2E)-2-allyloxyimino…

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)	1.42	6.13	-74.68	3	13	-1	189	599.7	10	↓ MOL2 SDF SMILES Flexibase

59211161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzhydryl benzhydryl

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)	7.26	14.63	-23.99	1	8	0	98	601.75	11	↓ MOL2 SDF SMILES Flexibase

59211162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzhydryl benzhydryl

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)	7.26	14.92	-23.55	1	8	0	98	601.75	11	↓ MOL2 SDF SMILES Flexibase

59211163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzhydryl benzhydryl

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)	7.26	14.92	-23.22	1	8	0	98	601.75	11	↓ MOL2 SDF SMILES Flexibase

59211165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzhydryl benzhydryl

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)	7.26	14.65	-23.71	1	8	0	98	601.75	11	↓ MOL2 SDF SMILES Flexibase

59211166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-acetyl]amino]-3-[(E)-2-[(5-nitro-2- (6R,7S)-7-[[(2E)-2-(5-amino-1,2,…

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)	0.39	5	-72.04	3	15	-1	222	577.606	10	↓ MOL2 SDF SMILES Flexibase

59211167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-acetyl]amino]-3-[(E)-2-[(5-nitro-2- (6R,7R)-7-[[(2E)-2-(5-amino-1,2,…

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)	0.39	5.22	-72.2	3	15	-1	222	577.606	10	↓ MOL2 SDF SMILES Flexibase

59211168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-acetyl]amino]-3-[(E)-2-[(5-nitro-2- (6S,7S)-7-[[(2E)-2-(5-amino-1,2,…

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)	0.39	5.22	-72.23	3	15	-1	222	577.606	10	↓ MOL2 SDF SMILES Flexibase

59211170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-acetyl]amino]-3-[(E)-2-[(5-nitro-2- (6S,7R)-7-[[(2E)-2-(5-amino-1,2,…

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)	0.39	5	-71.97	3	15	-1	222	577.606	10	↓ MOL2 SDF SMILES Flexibase

59211171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-3-[(E)-2-(p-to (6R,7R)-7-[[(2E)-2-allyloxyimino…

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)	0.55	4.45	-79.26	3	14	-1	206	605.656	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13223
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 = 13223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13223&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": "13223"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations