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

6728075

Analogs

4438668

Draw Identity 99% 90% 80% 70%

Popular Name: ethylsulfanyl-(o-tolyl)-tert-butyl-BLAHone ethylsulfanyl-(o-tolyl)-tert-but…

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)	6.97	1.72	-10.15	0	3	0	34	412.624	4	↓ MOL2 SDF SMILES Flexibase

6728077

Analogs

4438668

Draw Identity 99% 90% 80% 70%

Popular Name: ethylsulfanyl-(o-tolyl)-tert-butyl-BLAHone ethylsulfanyl-(o-tolyl)-tert-but…

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)	6.97	1.77	-10.71	0	3	0	34	412.624	4	↓ MOL2 SDF SMILES Flexibase

6728079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	4.50	0.9	-11.17	0	5	0	61	414.552	6	↓ MOL2 SDF SMILES Flexibase

6728084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	4.50	0.89	-11.13	0	5	0	61	414.552	6	↓ MOL2 SDF SMILES Flexibase

11541024

Analogs

11541025
11541026
11541027

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-methyl-oxo-BLAHyl]sulfanyl-N-(2-methoxy-1-methyl-ethyl)-acetamide 2-[(4-chlorophenyl)-methyl-oxo-B…

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)	4.75	-2.1	-12.05	1	6	0	73	492.066	7	↓ MOL2 SDF SMILES Flexibase

11541025

Analogs

11541026
11541027
11541024

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-methyl-oxo-BLAHyl]sulfanyl-N-(2-methoxy-1-methyl-ethyl)-acetamide 2-[(4-chlorophenyl)-methyl-oxo-B…

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)	4.75	-2.1	-12.07	1	6	0	73	492.066	7	↓ MOL2 SDF SMILES Flexibase

11541026

Analogs

11541027
11541024
11541025

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-methyl-oxo-BLAHyl]sulfanyl-N-(2-methoxy-1-methyl-ethyl)-acetamide 2-[(4-chlorophenyl)-methyl-oxo-B…

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)	4.75	-2.15	-11.74	1	6	0	73	492.066	7	↓ MOL2 SDF SMILES Flexibase

11541027

Analogs

11541024
11541025
11541026

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-methyl-oxo-BLAHyl]sulfanyl-N-(2-methoxy-1-methyl-ethyl)-acetamide 2-[(4-chlorophenyl)-methyl-oxo-B…

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)	4.75	-2.15	-11.75	1	6	0	73	492.066	7	↓ MOL2 SDF SMILES Flexibase

11541131

Analogs

11541132
20975173
20975178

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-methyl-oxo-BLAHyl]sulfanyl-N-(methylcarbamoyl)acetamide 2-[(4-chlorophenyl)-methyl-oxo-B…

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)	4.09	-3.3	-22.37	2	7	0	93	477.011	4	↓ MOL2 SDF SMILES Flexibase

11541132

Analogs

20975173
20975178
11541131

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-methyl-oxo-BLAHyl]sulfanyl-N-(methylcarbamoyl)acetamide 2-[(4-chlorophenyl)-methyl-oxo-B…

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)	4.09	-3.31	-22.34	2	7	0	93	477.011	4	↓ MOL2 SDF SMILES Flexibase

11541186

Analogs

11541187
21461915
21461917

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-methyl-oxo-BLAHyl]sulfanyl-N-(2-cyanoethyl)-N-methyl-acetamide 2-[(4-chlorophenyl)-methyl-oxo-B…

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)	4.14	1.07	-18.08	0	6	0	79	487.05	6	↓ MOL2 SDF SMILES Flexibase

11541187

Analogs

21461915
21461917
11541186

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-methyl-oxo-BLAHyl]sulfanyl-N-(2-cyanoethyl)-N-methyl-acetamide 2-[(4-chlorophenyl)-methyl-oxo-B…

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)	4.14	1.07	-18.05	0	6	0	79	487.05	6	↓ MOL2 SDF SMILES Flexibase

18952349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(7S)-3-(5-chloro-2-methoxy-phenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid 2-[[(7S)-3-(5-chloro-2-methoxy-p…

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)	5.01	11.03	-15.5	1	6	0	73	488.034	6	↓ MOL2 SDF SMILES Flexibase

18952350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(7R)-3-(5-chloro-2-methoxy-phenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid 2-[[(7R)-3-(5-chloro-2-methoxy-p…

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)	5.01	11.11	-15.91	1	6	0	73	488.034	6	↓ MOL2 SDF SMILES Flexibase

18952352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfan 2-[[4-oxo-3-[2-(trifluoromethyl)…

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)	4.51	11.24	-16.56	1	5	0	64	477.533	6	↓ MOL2 SDF SMILES Flexibase

18954270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(7R)-3-(4-chlorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sul 2-[[(7R)-3-(4-chlorophenyl)-7-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)	4.60	11.69	-12.5	1	5	0	64	458.008	5	↓ MOL2 SDF SMILES Flexibase

18954271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(7S)-3-(4-chlorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sul 2-[[(7S)-3-(4-chlorophenyl)-7-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)	4.60	11.69	-12.53	1	5	0	64	458.008	5	↓ MOL2 SDF SMILES Flexibase

20891711

Analogs

39869243
39869244
39869251
39869252
39869271

Draw Identity 99% 90% 80% 70%

Popular Name: 2-acetonylsulfanyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-one 2-acetonylsulfanyl-3-(4-ethoxyph…

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)	4.16	11.72	-13.77	0	5	0	61	414.552	6	↓ MOL2 SDF SMILES Flexibase

20891715

Analogs

20891719

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.63	12.12	-15.14	0	6	0	70	430.551	6	↓ MOL2 SDF SMILES Flexibase

20891719

Analogs

20891715

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.63	12.11	-15.1	0	6	0	70	430.551	6	↓ MOL2 SDF SMILES Flexibase

20891739

Analogs

20891743

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	11.89	-11.77	0	6	0	70	430.551	6	↓ MOL2 SDF SMILES Flexibase

20891743

Analogs

20891739

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	11.89	-11.81	0	6	0	70	430.551	6	↓ MOL2 SDF SMILES Flexibase

20894102

Analogs

20894106
3402807
3402809

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl (2R)-2-[[3-(3,5-dimethylphenyl)-…

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)	4.52	9.86	-16.79	2	5	0	78	413.568	4	↓ MOL2 SDF SMILES Flexibase

20894106

Analogs

20894102
3402807

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl (2S)-2-[[3-(3,5-dimethylphenyl)-…

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)	4.52	9.86	-16.84	2	5	0	78	413.568	4	↓ MOL2 SDF SMILES Flexibase

20894647

Analogs

20894650
3468758
3468761

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[3-(o-tolyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamid (2R)-2-[[3-(o-tolyl)-4-oxo-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)	3.89	9.57	-17.28	2	5	0	78	399.541	4	↓ MOL2 SDF SMILES Flexibase

20894650

Analogs

20894647
3468758
3468761

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[3-(o-tolyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamid (2S)-2-[[3-(o-tolyl)-4-oxo-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)	3.89	9.57	-17.21	2	5	0	78	399.541	4	↓ MOL2 SDF SMILES Flexibase

20896250

Analogs

20896253
20896259
20896262

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl]-N- (2R)-2-[[3-(4-chlorophenyl)-4-ox…

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)	3.98	10.85	-26.71	2	7	0	93	477.011	4	↓ MOL2 SDF SMILES Flexibase

20896253

Analogs

20896259
20896262
20896250

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl]-N- (2S)-2-[[3-(4-chlorophenyl)-4-ox…

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)	3.98	10.86	-26.74	2	7	0	93	477.011	4	↓ MOL2 SDF SMILES Flexibase

20896259

Analogs

20896262
20896250
20896253

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl]-N- (2R)-2-[[3-(4-chlorophenyl)-4-ox…

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)	4.35	11.7	-25.92	2	7	0	93	491.038	5	↓ MOL2 SDF SMILES Flexibase

20896262

Analogs

20896250
20896253

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl]-N- (2S)-2-[[3-(4-chlorophenyl)-4-ox…

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)	4.35	11.71	-26.07	2	7	0	93	491.038	5	↓ MOL2 SDF SMILES Flexibase

36640632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluor 2-[(4-oxo-3-phenyl-5,6,7,8-tetra…

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)	4.21	10.47	-14.62	1	5	0	64	453.511	6	↓ MOL2 SDF SMILES Flexibase

53944176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.88	10.56	-12.56	0	6	0	70	384.457	6	↓ MOL2 SDF SMILES Flexibase

947735

Analogs

3425921

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{[3-(4-methoxyphenyl)-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide 2-{[3-(4-methoxyphenyl)-7-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)	3.44	-3	-14.68	2	6	0	87	415.54	5	↓ MOL2 SDF SMILES Flexibase

947736

Analogs

3425921

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{[3-(4-methoxyphenyl)-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide 2-{[3-(4-methoxyphenyl)-7-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)	3.44	-2.95	-15.13	2	6	0	87	415.54	5	↓ MOL2 SDF SMILES Flexibase

949956

Analogs

3425921
39280332

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-keto-3-(4-methoxyphenyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]thio]acetamide 2-[[4-keto-3-(4-methoxyphenyl)-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)	2.97	-3.36	-15.07	2	6	0	87	401.513	5	↓ MOL2 SDF SMILES Flexibase

949958

Analogs

20865391
23597100

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(4-chlorophenyl)-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]thio]-N,N-diethy 2-[[3-(4-chlorophenyl)-4-keto-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)	4.96	-0.17	-12.39	0	5	0	55	462.04	6	↓ MOL2 SDF SMILES Flexibase

1784627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-(amylthio)-5-methyl-3-(p-tolyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one (5R)-2-(amylthio)-5-methyl-3-(p-…

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)	6.65	0.7	-9.25	0	3	0	34	412.624	6	↓ MOL2 SDF SMILES Flexibase

1784629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-(amylthio)-5-methyl-3-(p-tolyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one (5S)-2-(amylthio)-5-methyl-3-(p-…

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)	6.65	0.69	-9.24	0	3	0	34	412.624	6	↓ MOL2 SDF SMILES Flexibase

1786898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(allylsulfanyl)-7-methyl-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one 2-(allylsulfanyl)-7-methyl-3-phe…

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)	5.30	0.61	-10.07	0	3	0	34	368.527	4	↓ MOL2 SDF SMILES Flexibase

1786900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(allylsulfanyl)-7-methyl-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one 2-(allylsulfanyl)-7-methyl-3-phe…

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)	5.30	0.61	-10.06	0	3	0	34	368.527	4	↓ MOL2 SDF SMILES Flexibase

2081654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(butylsulfanyl)-6-methyl-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one 2-(butylsulfanyl)-6-methyl-3-phe…

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)	5.85	0.41	-10.7	0	3	0	34	384.57	5	↓ MOL2 SDF SMILES Flexibase

2081655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(butylsulfanyl)-6-methyl-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one 2-(butylsulfanyl)-6-methyl-3-phe…

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)	5.85	0.41	-10.72	0	3	0	34	384.57	5	↓ MOL2 SDF SMILES Flexibase

2083069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 4-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate ethyl 4-[(4-oxo-3-phenyl-3,4,5,6…

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)	4.65	0.78	-14.25	0	5	0	61	428.579	8	↓ MOL2 SDF SMILES Flexibase

2083070

Analogs

9805754

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-hydroxypropyl)-2-[(4-keto-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)thio]a N-(3-hydroxypropyl)-2-[(4-keto-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)	2.92	-5.22	-15.8	2	6	0	84	429.567	7	↓ MOL2 SDF SMILES Flexibase

3402803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(3,4-dimethylphenyl)-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]thio]-N-(2-m 2-[[3-(3,4-dimethylphenyl)-4-ket…

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)	4.31	10.32	-16.13	1	6	0	73	457.621	7	↓ MOL2 SDF SMILES Flexibase

3402807

Analogs

3402809
20894102
20894106

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[3-(3,4-dimethylphenyl)-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]thio]pr (2S)-2-[[3-(3,4-dimethylphenyl)-…

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)	4.31	-2.07	-15.26	2	5	0	77	413.568	4	↓ MOL2 SDF SMILES Flexibase

3402809

Analogs

20894102
20894106
3402807

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[3-(3,4-dimethylphenyl)-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]thio]pr (2R)-2-[[3-(3,4-dimethylphenyl)-…

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)	4.31	-2.07	-15.22	2	5	0	77	413.568	4	↓ MOL2 SDF SMILES Flexibase

16577076

Analogs

24546233

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methoxyphenyl)-2-((N'E)-N'-(1-methylpropylidene)hydrazino)-5,6,7,8-tetrahydrobenzothiopheno[3,2 3-(4-methoxyphenyl)-2-((N'E)-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)	4.66	12.56	-13.37	1	6	0	69	396.516	5	↓ MOL2 SDF SMILES Flexibase

68955468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-methyl-2-(2-methylsulfonylethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyri (7R)-7-methyl-2-(2-methylsulfony…

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)	4.06	9.69	-22.01	0	5	0	69	434.608	5	↓ MOL2 SDF SMILES Flexibase

68955473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-methyl-2-(2-methylsulfonylethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyri (7S)-7-methyl-2-(2-methylsulfony…

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)	4.06	9.69	-22.03	0	5	0	69	434.608	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3499
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 = 3499 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3499&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": "3499"        

    });
</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