ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

2788725

Analogs

2788726
2788727
2788728

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-[[(2R)-tetrahydrofuran-2-yl]methyl]-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-[[(2R)-tetrahydrofuran-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)	0.73	5.55	-12.75	0	4	0	33	240.328	2	↓ MOL2 SDF SMILES Flexibase

2788726

Analogs

2788727
2788728
2788725

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-[[(2R)-tetrahydrofuran-2-yl]methyl]-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-[[(2R)-tetrahydrofuran-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)	0.73	5.47	-13.29	0	4	0	33	240.328	2	↓ MOL2 SDF SMILES Flexibase

2788727

Analogs

2788728
2788725
2788726

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-[[(2S)-tetrahydrofuran-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)	0.73	5.39	-12.29	0	4	0	33	240.328	2	↓ MOL2 SDF SMILES Flexibase

2788728

Analogs

2788725
2788726

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-[[(2S)-tetrahydrofuran-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)	0.73	5.47	-12.58	0	4	0	33	240.328	2	↓ MOL2 SDF SMILES Flexibase

2788744

Analogs

2788745
25490142
25490146

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-isobutyl-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-isobutyl-3-thioxo-5,6,7,…

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)	1.47	-1.56	-10.89	0	3	0	23	212.318	2	↓ MOL2 SDF SMILES Flexibase

2788745

Analogs

25490142
25490146
2788744

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-isobutyl-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-isobutyl-3-thioxo-5,6,7,…

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)	1.47	-1.45	-10.2	0	3	0	23	212.318	2	↓ MOL2 SDF SMILES Flexibase

2788746

Analogs

2788747

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(2,5-dichlorophenyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-(2,5-dichlorophenyl)-3-t…

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)	3.33	8.95	-13.76	0	3	0	24	301.198	1	↓ MOL2 SDF SMILES Flexibase

2788747

Analogs

2788746

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(2,5-dichlorophenyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-(2,5-dichlorophenyl)-3-t…

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)	3.33	8.94	-14.06	0	3	0	24	301.198	1	↓ MOL2 SDF SMILES Flexibase

2788819

Analogs

2788875
2788876

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(2,4-dimethoxyphenyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-(2,4-dimethoxyphenyl)-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)	2.09	-1.25	-17.12	0	5	0	42	292.36	3	↓ MOL2 SDF SMILES Flexibase

2788820

Analogs

2788875
2788876

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(2,4-dimethoxyphenyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-(2,4-dimethoxyphenyl)-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)	2.09	-1.26	-17.08	0	5	0	42	292.36	3	↓ MOL2 SDF SMILES Flexibase

2788875

Analogs

2788876
2788819
2788820

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(2-methoxyphenyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-(2-methoxyphenyl)-3-thio…

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)	2.06	-1.26	-17.05	0	4	0	32	262.334	2	↓ MOL2 SDF SMILES Flexibase

2788876

Analogs

2788819
2788820

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(2-methoxyphenyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-(2-methoxyphenyl)-3-thio…

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)	2.06	-1.27	-16.96	0	4	0	32	262.334	2	↓ MOL2 SDF SMILES Flexibase

2788919

Analogs

2788920

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-phenethyl-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-phenethyl-3-thioxo-5,6,7…

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)	2.15	-1.56	-12.02	0	3	0	23	260.362	3	↓ MOL2 SDF SMILES Flexibase

2788920

Analogs

2788919

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-phenethyl-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-phenethyl-3-thioxo-5,6,7…

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)	2.15	-1.61	-11.68	0	3	0	23	260.362	3	↓ MOL2 SDF SMILES Flexibase

2789462

Analogs

2789463

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(2,4-dimethylphenyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-(2,4-dimethylphenyl)-3-t…

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)	2.87	9.31	-14.67	0	3	0	24	260.362	1	↓ MOL2 SDF SMILES Flexibase

2789463

Analogs

2789462

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(2,4-dimethylphenyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-(2,4-dimethylphenyl)-3-t…

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)	2.87	9.3	-14.8	0	3	0	24	260.362	1	↓ MOL2 SDF SMILES Flexibase

2789488

Analogs

2789489
2789490
2789491

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-[(1S)-1-phenylethyl]-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-[(1S)-1-phenylethyl]-3-t…

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)	2.31	-0.93	-11.73	0	3	0	23	260.362	2	↓ MOL2 SDF SMILES Flexibase

2789489

Analogs

2789490
2789491
2789488

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-[(1R)-1-phenylethyl]-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-[(1R)-1-phenylethyl]-3-t…

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)	2.31	-1.29	-12.95	0	3	0	23	260.362	2	↓ MOL2 SDF SMILES Flexibase

2789490

Analogs

2789491
2789488
2789489

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-[(1S)-1-phenylethyl]-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-[(1S)-1-phenylethyl]-3-t…

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)	2.31	-1.39	-12.42	0	3	0	23	260.362	2	↓ MOL2 SDF SMILES Flexibase

2789491

Analogs

2789488
2789489

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-[(1R)-1-phenylethyl]-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-[(1R)-1-phenylethyl]-3-t…

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)	2.31	-0.94	-11.65	0	3	0	23	260.362	2	↓ MOL2 SDF SMILES Flexibase

2789519

Analogs

2789520

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-p-phenetyl-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-p-phenetyl-3-thioxo-5,6,…

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)	2.48	7.85	-14.64	0	4	0	33	276.361	3	↓ MOL2 SDF SMILES Flexibase

2789520

Analogs

2789519

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-p-phenetyl-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-p-phenetyl-3-thioxo-5,6,…

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)	2.48	7.84	-14.75	0	4	0	33	276.361	3	↓ MOL2 SDF SMILES Flexibase

2789634

Analogs

2789635

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(2,3-dimethylphenyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-(2,3-dimethylphenyl)-3-t…

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)	2.85	9.08	-14.93	0	3	0	24	260.362	1	↓ MOL2 SDF SMILES Flexibase

2789635

Analogs

2789634

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(2,3-dimethylphenyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-(2,3-dimethylphenyl)-3-t…

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)	2.85	9.07	-15.03	0	3	0	24	260.362	1	↓ MOL2 SDF SMILES Flexibase

2789712

Analogs

2789713

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7aR)-1-keto-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzoic-acid-ethyl-ester 4-[(7aR)-1-keto-3-thioxo-5,6,7,7…

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)	2.60	9.2	-15.51	0	5	0	50	304.371	4	↓ MOL2 SDF SMILES Flexibase

2789713

Analogs

2789712

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7aS)-1-keto-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-2-yl]benzoic-acid-ethyl-ester 4-[(7aS)-1-keto-3-thioxo-5,6,7,7…

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)	2.60	9.19	-15.79	0	5	0	50	304.371	4	↓ MOL2 SDF SMILES Flexibase

2789749

Analogs

2789750

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-(o-tolyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-(o-tolyl)-3-thioxo-5,6,7…

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)	2.45	8.64	-14.78	0	3	0	24	246.335	1	↓ MOL2 SDF SMILES Flexibase

2789750

Analogs

2789749

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-(o-tolyl)-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-(o-tolyl)-3-thioxo-5,6,7…

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)	2.45	8.63	-14.88	0	3	0	24	246.335	1	↓ MOL2 SDF SMILES Flexibase

2790269

Analogs

2790270

Draw Identity 99% 90% 80% 70%

Popular Name: (7aR)-2-[2-(3,4-diethoxyphenyl)ethyl]-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aR)-2-[2-(3,4-diethoxyphenyl)e…

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)	2.55	-1.22	-15.02	0	5	0	42	348.468	7	↓ MOL2 SDF SMILES Flexibase

2790270

Analogs

2790269

Draw Identity 99% 90% 80% 70%

Popular Name: (7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3-thioxo-5,6,7,7a-tetrahydropyrrolo[2,1-e]imidazol-1-one (7aS)-2-[2-(3,4-diethoxyphenyl)e…

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)	2.55	-1.24	-14.84	0	5	0	42	348.468	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 236306
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 = 236306 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=236306&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": "236306"        

    });
</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