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

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

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

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

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-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

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-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

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-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

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-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

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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-(…

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

20613997

Analogs

20613999
20614001
33874348
33874350
33874352

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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-(…

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

20613999

Analogs

20614001
33874348
33874350
33874352
33874354

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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-(…

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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)	-0.49	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-(…

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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)	-0.49	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-(…

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

20614005

Analogs

20614007
20614009
20614003

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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-(…

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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)	-0.63	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-(…

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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)	-0.63	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-(…

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

71602927

Analogs

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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,…

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

22705430

Analogs

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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-(…

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

22705434

Analogs

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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-(…

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

22705437

Analogs

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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-(…

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

22705439

Analogs

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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-(…

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

22745012

Analogs

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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-…

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

22745015

Analogs

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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-…

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

22745019

Analogs

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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-…

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

22745023

Analogs

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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-…

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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	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-…

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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)	0.02	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…

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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)	-0.47	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…

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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)	3.15	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…

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

26147537

Analogs

29571168

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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…

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

13544613

Analogs

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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-…

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

13544614

Analogs

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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-…

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

13544744

Analogs

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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)…

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

26148094

Analogs

26148402
34560366
34560368
34560369

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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…

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

26148102

Analogs

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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-…

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

56834421

Analogs

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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…

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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)	-1.15	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…

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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)	0.59	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

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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…

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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)	1.42	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…

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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)	1.42	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…

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

59211160

Analogs

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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…

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

59211161

Analogs

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Popular Name: benzhydryl benzhydryl

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

59211162

Analogs

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Popular Name: benzhydryl benzhydryl

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

59211163

Analogs

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Popular Name: benzhydryl benzhydryl

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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)	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

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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)	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,…

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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)	0.39	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,…

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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)	0.39	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,…

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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)	0.39	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,…

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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)	0.39	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…

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

Parameters Provided:

ring.id = 13224
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 = 13224 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13224&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": "13224"        

    });
</script>

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