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

40232221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-ynyl-thiophene-2-carboxamide 5-bromo-N-[(3R)-1,1-dioxothiolan…

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)	1.89	4.17	-15.59	0	4	0	54	362.27	3	↓ MOL2 SDF SMILES Flexibase

40232223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-ynyl-thiophene-2-carboxamide 5-bromo-N-[(3S)-1,1-dioxothiolan…

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)	1.89	4.14	-18.18	0	4	0	54	362.27	3	↓ MOL2 SDF SMILES Flexibase

40232503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-5…

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)	0.36	-0.32	-18.24	2	5	0	83	299.373	2	↓ MOL2 SDF SMILES Flexibase

40232505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-5…

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)	0.36	-0.3	-17.75	2	5	0	83	299.373	2	↓ MOL2 SDF SMILES Flexibase

40232507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-5…

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	0.45	-16.66	2	5	0	83	313.4	3	↓ MOL2 SDF SMILES Flexibase

40232509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-5…

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	0.47	-16.14	2	5	0	83	313.4	3	↓ MOL2 SDF SMILES Flexibase

40233474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-(3-hydroxyprop-1-ynyl)-N-methyl-thiophene-2-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-5…

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)	0.60	1.04	-20.43	1	5	0	75	313.4	2	↓ MOL2 SDF SMILES Flexibase

40233476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-hydroxyprop-1-ynyl)-N-methyl-thiophene-2-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-5…

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)	0.60	1.05	-19.26	1	5	0	75	313.4	2	↓ MOL2 SDF SMILES Flexibase

40233478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-hydroxybut-1-ynyl)-N-methyl-thiophene-2-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-5…

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	1.82	-18.4	1	5	0	75	327.427	3	↓ MOL2 SDF SMILES Flexibase

40233480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-hydroxybut-1-ynyl)-N-methyl-thiophene-2-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-5…

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	1.83	-17.38	1	5	0	75	327.427	3	↓ MOL2 SDF SMILES Flexibase

40334990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methyl-thiophene-2-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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)	0.41	0.74	-16.28	2	6	0	90	332.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.41	0.52	-56.29	3	6	1	91	333.455	5	↓ MOL2 SDF SMILES Flexibase

40334991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methyl-thiophene-2-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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)	0.41	0.78	-17.44	2	6	0	90	332.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.41	0.57	-56.17	3	6	1	91	333.455	5	↓ MOL2 SDF SMILES Flexibase

40334993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide 3-amino-N-[(3R)-1,1-dioxothiolan…

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)	0.19	0.63	-17.58	2	6	0	90	318.42	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	0.47	-44.96	3	6	1	91	319.428	5	↓ MOL2 SDF SMILES Flexibase

40334994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide 3-amino-N-[(3S)-1,1-dioxothiolan…

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)	0.19	0.62	-20.14	2	6	0	90	318.42	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	0.47	-44.99	3	6	1	91	319.428	5	↓ MOL2 SDF SMILES Flexibase

22740866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]thiophene-2-carboxamide 3-methyl-N-[(3S)-3-methyl-1,1-di…

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)	1.37	1.79	-13.37	1	4	0	63	273.379	2	↓ MOL2 SDF SMILES Flexibase

22740870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]thiophene-2-carboxamide 3-methyl-N-[(3R)-3-methyl-1,1-di…

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)	1.37	1.85	-13.67	1	4	0	63	273.379	2	↓ MOL2 SDF SMILES Flexibase

22740921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]thiophene-2-carboxamide 5-chloro-N-[(3R)-3-methyl-1,1-di…

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)	1.80	1.79	-12.91	1	4	0	63	293.797	2	↓ MOL2 SDF SMILES Flexibase

22740924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]thiophene-2-carboxamide 5-chloro-N-[(3S)-3-methyl-1,1-di…

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)	1.80	1.76	-12.88	1	4	0	63	293.797	2	↓ MOL2 SDF SMILES Flexibase

23027921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-thiophene-2-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-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)	0.93	1.41	-15.58	1	4	0	63	259.352	2	↓ MOL2 SDF SMILES Flexibase

23027924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-thiophene-2-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-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)	0.93	1.41	-17.71	1	4	0	63	259.352	2	↓ MOL2 SDF SMILES Flexibase

58308869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-diethyl-5-methyl-thiophene-2-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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)	2.23	5.04	-17.23	0	4	0	54	315.46	4	↓ MOL2 SDF SMILES Flexibase

58308870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N,4-diethyl-5-methyl-thiophene-2-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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)	2.23	5.02	-19.45	0	4	0	54	315.46	4	↓ MOL2 SDF SMILES Flexibase

60555412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-5-(2,2-dimethylpropanoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-thiophene-2-carboxami N-allyl-5-(2,2-dimethylpropanoyl…

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)	2.82	5.2	-18.33	1	6	0	84	398.55	6	↓ MOL2 SDF SMILES Flexibase

69192569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-diethyl-4-methyl-thiophene-2-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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)	2.34	5.09	-17.05	0	4	0	54	315.46	4	↓ MOL2 SDF SMILES Flexibase

69192572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-diethyl-4-methyl-thiophene-2-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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)	2.34	5.07	-19.17	0	4	0	54	315.46	4	↓ MOL2 SDF SMILES Flexibase

69192927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethyl-5-methyl-N-propyl-thiophene-2-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-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)	2.74	5.71	-16.76	0	4	0	54	329.487	5	↓ MOL2 SDF SMILES Flexibase

69192931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethyl-5-methyl-N-propyl-thiophene-2-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-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)	2.74	5.68	-18.84	0	4	0	54	329.487	5	↓ MOL2 SDF SMILES Flexibase

69570797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-4-methyl-N-prop-2-ynyl-thiophene-2-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-5…

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)	2.12	5.42	-16.91	0	4	0	54	325.455	4	↓ MOL2 SDF SMILES Flexibase

69570798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-5-ethyl-4-methyl-N-prop-2-ynyl-thiophene-2-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-5…

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)	2.12	5.4	-16.78	0	4	0	54	325.455	4	↓ MOL2 SDF SMILES Flexibase

65539427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-(2-methoxyethyl)-4-methyl-thiophene-2-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-5…

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)	1.95	4.17	-16.72	0	5	0	64	345.486	6	↓ MOL2 SDF SMILES Flexibase

65539431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-5-ethyl-N-(2-methoxyethyl)-4-methyl-thiophene-2-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-5…

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)	1.95	4.22	-18.02	0	5	0	64	345.486	6	↓ MOL2 SDF SMILES Flexibase

69893216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-3-ethyl-N-(2-methoxyethyl)thiophene-2-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-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)	1.62	3.4	-15.98	0	5	0	64	331.459	6	↓ MOL2 SDF SMILES Flexibase

69893220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-N-(2-methoxyethyl)thiophene-2-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-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)	1.62	3.45	-16.98	0	5	0	64	331.459	6	↓ MOL2 SDF SMILES Flexibase

48787071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-1,1-dioxothiolan-3-yl]-(3-ethylthiophene-2-carbonyl)amino]acetic 2-[[(3R)-1,1-dioxothiolan-3-yl]-…

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)	-0.03	4.62	-50.89	0	6	-1	95	330.407	5	↓ MOL2 SDF SMILES Flexibase

48787075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothiolan-3-yl]-(3-ethylthiophene-2-carbonyl)amino]acetic 2-[[(3S)-1,1-dioxothiolan-3-yl]-…

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)	-0.03	4.61	-47.06	0	6	-1	95	330.407	5	↓ MOL2 SDF SMILES Flexibase

49318050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-4,5-dibromo-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide N-allyl-4,5-dibromo-N-[(3R)-1,1-…

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)	3.11	4.58	-16.94	0	4	0	54	443.182	4	↓ MOL2 SDF SMILES Flexibase

49318052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-4,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide N-allyl-4,5-dibromo-N-[(3S)-1,1-…

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)	3.11	4.58	-19.41	0	4	0	54	443.182	4	↓ MOL2 SDF SMILES Flexibase

41903629

Analogs

41903631
44882979
44882982
44882985
44882988

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]thiophene-2-carboxamide 5-ethyl-N-[(3R)-3-methyl-1,1-dio…

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)	1.79	2.75	-13.81	1	4	0	63	287.406	3	↓ MOL2 SDF SMILES Flexibase

41903631

Analogs

44882979
44882982
44882985
44882988
41903629

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]thiophene-2-carboxamide 5-ethyl-N-[(3S)-3-methyl-1,1-dio…

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)	1.79	2.71	-13.55	1	4	0	63	287.406	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7434
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 = 7434 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7434&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": "7434"        

    });
</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