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

39763797

Analogs

9328458

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide N-(2-fluorophenyl)-2-[[4-(3-meth…

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)	1.64	7.55	-14.15	1	6	0	69	338.408	8	↓ MOL2 SDF SMILES Flexibase

39763860

Analogs

4349281
4130650
10014638

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methyl-3-nitro-phenyl)-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide N-(2-methyl-3-nitro-phenyl)-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)	2.46	9.83	-14.64	1	8	0	106	349.416	7	↓ MOL2 SDF SMILES Flexibase

6728545

Analogs

39741535
39741538
39753858
39753860
39753862

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-difluorophenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide N-(2,4-difluorophenyl)-2-[(5-eth…

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)	2.10	1.73	-11.37	1	5	0	59	312.345	5	↓ MOL2 SDF SMILES Flexibase

6728609

Analogs

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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)	2.78	1.3	-12.6	1	5	0	59	342.827	5	↓ MOL2 SDF SMILES Flexibase

6728874

Analogs

39750641
39750642
39757324
39757325

Draw Identity 99% 90% 80% 70%

Popular Name:

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	0.62	-12.25	1	5	0	59	324.837	5	↓ MOL2 SDF SMILES Flexibase

6729048

Analogs

39759518
39759519

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-difluorophenyl)-acetamide 2-[(4,5-diethyl-1,2,4-triazol-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)	2.47	1.86	-10.91	1	5	0	59	326.372	6	↓ MOL2 SDF SMILES Flexibase

6729408

Analogs

12843454
39742536
39742538

Draw Identity 99% 90% 80% 70%

Popular Name:

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)	3.10	0.31	-13.7	1	5	0	59	345.255	5	↓ MOL2 SDF SMILES Flexibase

6729504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name:

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)	1.83	0.57	-13.86	1	7	0	78	342.808	6	↓ MOL2 SDF SMILES Flexibase

6730285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name:

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	7.82	-12.92	1	5	0	60	310.81	5	↓ MOL2 SDF SMILES Flexibase

18955420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-ethoxy-phenyl]acetamide 2-[(4-allyl-1,2,4-triazol-3-yl)s…

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)	2.25	8.96	-24.33	1	9	0	106	453.59	12	↓ MOL2 SDF SMILES Flexibase

18967015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(diethylsulfamoyl)-4-ethoxy-phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide N-[3-(diethylsulfamoyl)-4-ethoxy…

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)	1.98	8.41	-24.3	1	9	0	106	441.579	11	↓ MOL2 SDF SMILES Flexibase

18967021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylsulfamoyl)-4-methoxy-phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide N-[3-(dimethylsulfamoyl)-4-metho…

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)	0.86	5.7	-24.26	1	9	0	106	399.498	8	↓ MOL2 SDF SMILES Flexibase

18975613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(diethylsulfamoyl)-4-ethoxy-phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfany N-[3-(diethylsulfamoyl)-4-ethoxy…

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)	2.61	7.55	-22.08	1	9	0	106	495.549	11	↓ MOL2 SDF SMILES Flexibase

18975614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(isopropyl-methyl-sulfamoyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfany N-[4-(isopropyl-methyl-sulfamoyl…

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	6.33	-17.02	1	8	0	97	451.496	8	↓ MOL2 SDF SMILES Flexibase

11990838

Analogs

6096870
6096860
6096850
6095794
6095773

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-amino-5-isopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide 2-[(4-amino-5-isopropyl-1,2,4-tr…

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)	2.54	-2.26	-12.91	3	6	0	86	319.434	5	↓ MOL2 SDF SMILES Flexibase

20888383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide 2-[[4-amino-5-(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)	2.60	6.36	-10.44	3	6	0	86	443.192	5	↓ MOL2 SDF SMILES Flexibase

22082569

Analogs

22082572

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenyl-propanamide (2R)-2-[(4-allyl-5-methyl-1,2,4-…

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)	1.98	11.29	-15.91	0	6	0	75	355.467	8	↓ MOL2 SDF SMILES Flexibase

22082572

Analogs

22082569

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenyl-propanamide (2S)-2-[(4-allyl-5-methyl-1,2,4-…

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)	1.98	11.74	-16.3	0	6	0	75	355.467	8	↓ MOL2 SDF SMILES Flexibase

22082589

Analogs

22082592

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitro-phenyl)propanamide (2R)-2-[(4-allyl-5-methyl-1,2,4-…

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)	2.33	9.58	-23.73	1	8	0	106	365.39	7	↓ MOL2 SDF SMILES Flexibase

22082592

Analogs

22082589

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitro-phenyl)propanamide (2S)-2-[(4-allyl-5-methyl-1,2,4-…

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)	2.33	9.56	-23.95	1	8	0	106	365.39	7	↓ MOL2 SDF SMILES Flexibase

22082595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)propanamide (2R)-2-[(4-allyl-5-methyl-1,2,4-…

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)	2.66	10	-12.18	1	5	0	60	348.497	7	↓ MOL2 SDF SMILES Flexibase

22082599

Analogs

6909925
20425327
20425329
12843452

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)propanamide (2S)-2-[(4-allyl-5-methyl-1,2,4-…

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)	2.66	10	-12.11	1	5	0	60	348.497	7	↓ MOL2 SDF SMILES Flexibase

22082634

Analogs

22082636
8572249
8572250

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]propanamide (2R)-2-[(4-allyl-5-methyl-1,2,4-…

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)	2.89	8.46	-16.32	1	6	0	69	368.409	8	↓ MOL2 SDF SMILES Flexibase

22082636

Analogs

22082634
8572249
8572250

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]propanamide (2S)-2-[(4-allyl-5-methyl-1,2,4-…

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)	2.89	8.47	-15.81	1	6	0	69	368.409	8	↓ MOL2 SDF SMILES Flexibase

36640268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitro-phenyl)acetamide 2-[[4-amino-5-(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)	1.89	6.4	-10.97	3	10	0	141	406.346	8	↓ MOL2 SDF SMILES Flexibase

36640269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitro-phenyl)acetamide 2-[[4-amino-5-(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)	1.90	6.86	-10.82	3	9	0	132	376.32	6	↓ MOL2 SDF SMILES Flexibase

36640270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitro-phenyl)acetamide 2-[[4-amino-5-(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)	2.13	6.48	-13.53	3	9	0	132	396.738	6	↓ MOL2 SDF SMILES Flexibase

36640271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitro-phenyl)acetamide 2-[[4-amino-5-(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)	1.62	5.99	-13.97	3	9	0	132	380.283	6	↓ MOL2 SDF SMILES Flexibase

36640272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitro-phenyl)acetamide 2-[[4-amino-5-(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)	1.51	5.3	-12.28	3	10	0	141	392.319	7	↓ MOL2 SDF SMILES Flexibase

36640273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitro-phenyl)acetamide 2-[[4-amino-5-(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)	2.13	6.26	-13.35	3	9	0	132	396.738	6	↓ MOL2 SDF SMILES Flexibase

36640274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-6-(trifluoromethyl)phenyl]a 2-[[4-amino-5-(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)	3.04	7.09	-11.27	3	6	0	86	419.738	6	↓ MOL2 SDF SMILES Flexibase

36640275

Analogs

36640276

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitro-phenyl)propan (2S)-2-[[4-amino-5-(trifluoromet…

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)	1.87	5.97	-15.29	3	10	0	141	406.346	7	↓ MOL2 SDF SMILES Flexibase

36640276

Analogs

36640275

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitro-phenyl)propan (2R)-2-[[4-amino-5-(trifluoromet…

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)	1.87	5.99	-15.37	3	10	0	141	406.346	7	↓ MOL2 SDF SMILES Flexibase

36640277

Analogs

36640278

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (2S)-2-[[4-amino-5-(trifluoromet…

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)	1.87	6.55	-17.87	3	9	0	132	376.32	6	↓ MOL2 SDF SMILES Flexibase

36640278

Analogs

36640277

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (2R)-2-[[4-amino-5-(trifluoromet…

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)	1.87	6.57	-17.81	3	9	0	132	376.32	6	↓ MOL2 SDF SMILES Flexibase

36640279

Analogs

36640280
28674896
28674898

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide (2S)-2-[[4-amino-5-(trifluoromet…

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)	3.21	6.99	-7.52	3	6	0	86	400.213	5	↓ MOL2 SDF SMILES Flexibase

36640280

Analogs

36640279
28674896
28674898

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide (2R)-2-[[4-amino-5-(trifluoromet…

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)	3.21	7.01	-7.57	3	6	0	86	400.213	5	↓ MOL2 SDF SMILES Flexibase

36640285

Analogs

36640286
36791590
36791592

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide (2S)-2-[[4-amino-5-(trifluoromet…

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)	3.19	6.95	-8.27	3	6	0	86	400.213	5	↓ MOL2 SDF SMILES Flexibase

36640286

Analogs

36791590
36791592
36640285

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide (2R)-2-[[4-amino-5-(trifluoromet…

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)	3.19	6.96	-8.35	3	6	0	86	400.213	5	↓ MOL2 SDF SMILES Flexibase

36640289

Analogs

36640290

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanami (2S)-2-[[4-amino-5-(trifluoromet…

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)	3.82	7.45	-7.98	3	6	0	86	434.658	5	↓ MOL2 SDF SMILES Flexibase

36640290

Analogs

36640289

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanami (2R)-2-[[4-amino-5-(trifluoromet…

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)	3.82	7.46	-8.09	3	6	0	86	434.658	5	↓ MOL2 SDF SMILES Flexibase

36640297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide 2-[[4-amino-5-(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)	2.63	6.26	-9.68	3	6	0	86	443.192	5	↓ MOL2 SDF SMILES Flexibase

36640298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-3-nitro-phenyl)acetamide 2-[[4-amino-5-(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)	1.88	6.65	-12.82	3	9	0	132	376.32	6	↓ MOL2 SDF SMILES Flexibase

36640310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl) 2-[[4-amino-5-(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)	2.09	9.59	-15	2	7	0	101	398.414	7	↓ MOL2 SDF SMILES Flexibase

13008948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-fluorophenyl)-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propa 3-[(4-fluorophenyl)-[2-[[4-methy…

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)	1.59	6.44	-14.73	2	7	0	94	405.377	8	↓ MOL2 SDF SMILES Flexibase

22710352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide 2-[(4-allyl-1,2,4-triazol-3-yl)s…

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)	2.64	8.97	-14.16	1	5	0	60	353.245	6	↓ MOL2 SDF SMILES Flexibase

22710391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-acetamide 2-[(4-allyl-1,2,4-triazol-3-yl)s…

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)	1.83	8.36	-14.32	1	5	0	60	274.349	6	↓ MOL2 SDF SMILES Flexibase

22710413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide 2-[(4-allyl-1,2,4-triazol-3-yl)s…

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	8.87	-15.71	1	5	0	60	308.794	6	↓ MOL2 SDF SMILES Flexibase

22710451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide 2-[(4-allyl-1,2,4-triazol-3-yl)s…

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)	1.86	7.67	-14.79	1	6	0	69	304.375	7	↓ MOL2 SDF SMILES Flexibase

22710467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide 2-[(4-allyl-1,2,4-triazol-3-yl)s…

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)	2.46	8.99	-12.31	1	5	0	60	308.794	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1380
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 = 1380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1380&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": "1380"        

    });
</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