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

61322076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-methylpyrazin-2-yl)methyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(5-methylpyrazin-2-yl)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)	2.52	5.75	-28.09	2	4	1	52	277.417	3	↓ MOL2 SDF SMILES Flexibase

61322079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine 8-methyl-N-[(5-methylpyrazin-2-y…

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)	2.30	5.95	-28.27	2	4	1	52	291.444	3	↓ MOL2 SDF SMILES Flexibase

61322083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,7S)-7-methyl-N-[(5-methylpyr…

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)	2.53	5.94	-28.19	2	4	1	52	291.444	3	↓ MOL2 SDF SMILES Flexibase

61322087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,7S)-7-methyl-N-[(5-methylpyr…

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)	2.53	6.35	-28.43	2	4	1	52	291.444	3	↓ MOL2 SDF SMILES Flexibase

61322089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,7R)-7-methyl-N-[(5-methylpyr…

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)	2.53	6.35	-28.42	2	4	1	52	291.444	3	↓ MOL2 SDF SMILES Flexibase

61322092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,7R)-7-methyl-N-[(5-methylpyr…

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)	2.53	5.95	-28.13	2	4	1	52	291.444	3	↓ MOL2 SDF SMILES Flexibase

61365220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(4R)-4,5,6,7-tetrahydrobenzot…

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)	3.46	9.53	-25.87	2	2	1	26	307.508	2	↓ MOL2 SDF SMILES Flexibase

61365221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(4S)-4,5,6,7-tetrahydrobenzot…

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)	3.46	9.21	-26.15	2	2	1	26	307.508	2	↓ MOL2 SDF SMILES Flexibase

61365263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-thienyl)ethyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(1S)-1-(3-thienyl)ethyl]-3-th…

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)	3.92	8.54	-25.85	2	2	1	26	281.47	3	↓ MOL2 SDF SMILES Flexibase

61365264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-thienyl)ethyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(1R)-1-(3-thienyl)ethyl]-3-th…

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)	3.92	8.54	-25.78	2	2	1	26	281.47	3	↓ MOL2 SDF SMILES Flexibase

61365265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-N-[(1S)-1-(3-thienyl)ethyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine 8-methyl-N-[(1S)-1-(3-thienyl)et…

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)	3.69	9.13	-26.31	2	2	1	26	295.497	3	↓ MOL2 SDF SMILES Flexibase

61365267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-N-[(1R)-1-(3-thienyl)ethyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine 8-methyl-N-[(1R)-1-(3-thienyl)et…

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)	3.69	8.75	-25.97	2	2	1	26	295.497	3	↓ MOL2 SDF SMILES Flexibase

61365268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9R)-9-methyl-N-[(1S)-1-(3-thienyl)ethyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,9R)-9-methyl-N-[(1S)-1-(3-th…

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)	3.92	9.14	-26.27	2	2	1	26	295.497	3	↓ MOL2 SDF SMILES Flexibase

61365269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9S)-9-methyl-N-[(1S)-1-(3-thienyl)ethyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,9S)-9-methyl-N-[(1S)-1-(3-th…

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)	3.92	8.73	-26.07	2	2	1	26	295.497	3	↓ MOL2 SDF SMILES Flexibase

61365270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9R)-9-methyl-N-[(1S)-1-(3-thienyl)ethyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,9R)-9-methyl-N-[(1S)-1-(3-th…

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)	3.92	8.74	-26.01	2	2	1	26	295.497	3	↓ MOL2 SDF SMILES Flexibase

61365271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9S)-9-methyl-N-[(1S)-1-(3-thienyl)ethyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,9S)-9-methyl-N-[(1S)-1-(3-th…

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)	3.92	9.14	-26.2	2	2	1	26	295.497	3	↓ MOL2 SDF SMILES Flexibase

61380049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-N-methyl-N'-(3-thia-1-azaspiro[4.5]dec-1-en-2-yl)ethane-1,2-diamine N-(2-methoxyethyl)-N-methyl-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)	2.38	6.98	-86.67	3	4	2	40	287.473	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.55	-25.72	2	4	1	38	286.465	7	↓ MOL2 SDF SMILES Flexibase

61380051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-methoxyethyl)-N'-methyl-N-(8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)ethane-1,2-diamine N'-(2-methoxyethyl)-N'-methyl-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)	2.16	7.56	-87.3	3	4	2	40	301.5	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.14	-26.04	2	4	1	38	300.492	7	↓ MOL2 SDF SMILES Flexibase

61380054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-methoxyethyl)-N'-methyl-N-[(5R,9R)-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl]ethane-1,2-dia N'-(2-methoxyethyl)-N'-methyl-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)	2.39	7.56	-87.37	3	4	2	40	301.5	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.15	-26.01	2	4	1	38	300.492	7	↓ MOL2 SDF SMILES Flexibase

61380057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-methoxyethyl)-N'-methyl-N-[(5R,9S)-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl]ethane-1,2-dia N'-(2-methoxyethyl)-N'-methyl-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)	2.39	7.15	-87.51	3	4	2	40	301.5	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	4.74	-25.89	2	4	1	38	300.492	7	↓ MOL2 SDF SMILES Flexibase

61380060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-methoxyethyl)-N'-methyl-N-[(5S,9R)-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl]ethane-1,2-dia N'-(2-methoxyethyl)-N'-methyl-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)	2.39	7.17	-87.52	3	4	2	40	301.5	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	4.75	-25.86	2	4	1	38	300.492	7	↓ MOL2 SDF SMILES Flexibase

61380063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-methoxyethyl)-N'-methyl-N-[(5S,9S)-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl]ethane-1,2-dia N'-(2-methoxyethyl)-N'-methyl-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)	2.39	7.56	-87.38	3	4	2	40	301.5	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.14	-26.01	2	4	1	38	300.492	7	↓ MOL2 SDF SMILES Flexibase

69145510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9R)-N-[(3R)-1,1-dioxothian-3-yl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,9R)-N-[(3R)-1,1-dioxothian-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)	2.17	5.07	-38.37	2	4	1	60	317.5	2	↓ MOL2 SDF SMILES Flexibase

69145511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9S)-N-[(3R)-1,1-dioxothian-3-yl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,9S)-N-[(3R)-1,1-dioxothian-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)	2.17	4.66	-38.27	2	4	1	60	317.5	2	↓ MOL2 SDF SMILES Flexibase

69145512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9R)-N-[(3R)-1,1-dioxothian-3-yl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,9R)-N-[(3R)-1,1-dioxothian-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)	2.17	4.68	-38.27	2	4	1	60	317.5	2	↓ MOL2 SDF SMILES Flexibase

69145513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9S)-N-[(3R)-1,1-dioxothian-3-yl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,9S)-N-[(3R)-1,1-dioxothian-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)	2.17	5.06	-38.36	2	4	1	60	317.5	2	↓ MOL2 SDF SMILES Flexibase

69145520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(3R)-1,1-dioxothian-3-yl]-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)	2.16	4.48	-37.97	2	4	1	60	303.473	2	↓ MOL2 SDF SMILES Flexibase

69145521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(3S)-1,1-dioxothian-3-yl]-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)	2.16	4.48	-38.35	2	4	1	60	303.473	2	↓ MOL2 SDF SMILES Flexibase

69145526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(3R)-1,1-dioxothian-3-yl]-8-m…

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)	1.93	4.68	-38.36	2	4	1	60	317.5	2	↓ MOL2 SDF SMILES Flexibase

69145527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(3S)-1,1-dioxothian-3-yl]-8-m…

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)	1.93	5.07	-38.76	2	4	1	60	317.5	2	↓ MOL2 SDF SMILES Flexibase

69235102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9R)-N-[(1S)-1,4-dimethylpentyl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,9R)-N-[(1S)-1,4-dimethylpent…

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)	4.63	10.11	-24.29	2	2	1	26	283.505	5	↓ MOL2 SDF SMILES Flexibase

69235103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9S)-N-[(1S)-1,4-dimethylpentyl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,9S)-N-[(1S)-1,4-dimethylpent…

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)	4.63	9.7	-24.06	2	2	1	26	283.505	5	↓ MOL2 SDF SMILES Flexibase

69235104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9R)-N-[(1S)-1,4-dimethylpentyl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,9R)-N-[(1S)-1,4-dimethylpent…

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)	4.63	9.71	-24.07	2	2	1	26	283.505	5	↓ MOL2 SDF SMILES Flexibase

69235105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9S)-N-[(1S)-1,4-dimethylpentyl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,9S)-N-[(1S)-1,4-dimethylpent…

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)	4.63	10.11	-24.18	2	2	1	26	283.505	5	↓ MOL2 SDF SMILES Flexibase

69235112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,4-dimethylpentyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(1R)-1,4-dimethylpentyl]-3-th…

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)	4.62	9.51	-24	2	2	1	26	269.478	5	↓ MOL2 SDF SMILES Flexibase

69235113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,4-dimethylpentyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(1S)-1,4-dimethylpentyl]-3-th…

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)	4.62	9.51	-23.96	2	2	1	26	269.478	5	↓ MOL2 SDF SMILES Flexibase

69235118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,4-dimethylpentyl]-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(1S)-1,4-dimethylpentyl]-8-me…

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)	4.40	9.72	-24.2	2	2	1	26	283.505	5	↓ MOL2 SDF SMILES Flexibase

69235119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,4-dimethylpentyl]-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(1R)-1,4-dimethylpentyl]-8-me…

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)	4.40	10.1	-24.38	2	2	1	26	283.505	5	↓ MOL2 SDF SMILES Flexibase

63100812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,3,3-trifluoropropyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-(3,3,3-trifluoropropyl)-3-thia…

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)	3.57	6.97	-29.11	2	2	1	26	267.34	4	↓ MOL2 SDF SMILES Flexibase

63100813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-N-(3,3,3-trifluoropropyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine 8-methyl-N-(3,3,3-trifluoropropy…

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)	3.34	7.56	-29.54	2	2	1	26	281.367	4	↓ MOL2 SDF SMILES Flexibase

63100814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9R)-9-methyl-N-(3,3,3-trifluoropropyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,9R)-9-methyl-N-(3,3,3-triflu…

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)	3.57	7.57	-29.51	2	2	1	26	281.367	4	↓ MOL2 SDF SMILES Flexibase

63100815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9S)-9-methyl-N-(3,3,3-trifluoropropyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,9S)-9-methyl-N-(3,3,3-triflu…

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)	3.57	7.16	-29.42	2	2	1	26	281.367	4	↓ MOL2 SDF SMILES Flexibase

63100816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9R)-9-methyl-N-(3,3,3-trifluoropropyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,9R)-9-methyl-N-(3,3,3-triflu…

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)	3.57	7.17	-29.4	2	2	1	26	281.367	4	↓ MOL2 SDF SMILES Flexibase

63100817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9S)-9-methyl-N-(3,3,3-trifluoropropyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,9S)-9-methyl-N-(3,3,3-triflu…

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)	3.57	7.57	-29.43	2	2	1	26	281.367	4	↓ MOL2 SDF SMILES Flexibase

70103592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9R)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,9R)-N-[(1S)-2-cyclopropyl-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)	3.85	9.52	-24.03	2	2	1	26	267.462	4	↓ MOL2 SDF SMILES Flexibase

70103593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9S)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5R,9S)-N-[(1S)-2-cyclopropyl-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)	3.85	9.19	-24.17	2	2	1	26	267.462	4	↓ MOL2 SDF SMILES Flexibase

70103594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9R)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,9R)-N-[(1S)-2-cyclopropyl-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)	3.85	9.12	-23.85	2	2	1	26	267.462	4	↓ MOL2 SDF SMILES Flexibase

70103595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9S)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-9-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (5S,9S)-N-[(1S)-2-cyclopropyl-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)	3.85	9.52	-23.96	2	2	1	26	267.462	4	↓ MOL2 SDF SMILES Flexibase

70103596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(1S)-2-cyclopropyl-1-methyl-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)	3.84	8.93	-23.75	2	2	1	26	253.435	4	↓ MOL2 SDF SMILES Flexibase

70103597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine N-[(1R)-2-cyclopropyl-1-methyl-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)	3.84	9	-23.91	2	2	1	26	253.435	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 210377
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 = 210377 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=210377&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": "210377"        

    });
</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