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

36108617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-methyl-anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetam 2-[N-(benzenesulfonyl)-2-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)	6.17	12.64	-19.24	1	6	0	70	505.684	8	↓ MOL2 SDF SMILES Flexibase

36108619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-3-methyl-anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetam 2-[N-(benzenesulfonyl)-3-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)	6.19	12.55	-18.56	1	6	0	70	505.684	8	↓ MOL2 SDF SMILES Flexibase

36108621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-4-methyl-anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetam 2-[N-(benzenesulfonyl)-4-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)	6.21	12.84	-19.98	1	6	0	70	505.684	8	↓ MOL2 SDF SMILES Flexibase

36108624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2,4-dimethyl-anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]ac 2-[N-(benzenesulfonyl)-2,4-dimet…

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)	6.59	13.36	-19.64	1	6	0	70	519.711	8	↓ MOL2 SDF SMILES Flexibase

36108626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2,5-dimethyl-anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]ac 2-[N-(benzenesulfonyl)-2,5-dimet…

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)	6.59	13.34	-19.7	1	6	0	70	519.711	8	↓ MOL2 SDF SMILES Flexibase

36108628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-3,5-dimethyl-anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]ac 2-[N-(benzenesulfonyl)-3,5-dimet…

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)	6.59	13.49	-20.04	1	6	0	70	519.711	8	↓ MOL2 SDF SMILES Flexibase

36108631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-3,4-dimethyl-anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]ac 2-[N-(benzenesulfonyl)-3,4-dimet…

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)	6.59	13.1	-18.64	1	6	0	70	519.711	8	↓ MOL2 SDF SMILES Flexibase

36108633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-ethyl-anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetami 2-[N-(benzenesulfonyl)-2-ethyl-a…

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)	6.63	13.15	-16.35	1	6	0	70	519.711	9	↓ MOL2 SDF SMILES Flexibase

36108635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-ethyl-anilino]-N-[(1R)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetami 2-[N-(benzenesulfonyl)-2-ethyl-a…

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)	6.63	13.14	-15.9	1	6	0	70	519.711	9	↓ MOL2 SDF SMILES Flexibase

36108636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-ethyl-anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-[N-(benzenesulfonyl)-2-ethyl-a…

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)	6.07	12.31	-15.81	1	6	0	70	505.684	9	↓ MOL2 SDF SMILES Flexibase

36108642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-3-methoxy-anilino]-N-[(1R)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]aceta 2-[N-(benzenesulfonyl)-3-methoxy…

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)	5.80	11.2	-14.3	1	7	0	79	521.683	9	↓ MOL2 SDF SMILES Flexibase

36108644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-3-methoxy-anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-[N-(benzenesulfonyl)-3-methoxy…

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)	5.24	10.35	-13.99	1	7	0	79	507.656	9	↓ MOL2 SDF SMILES Flexibase

36108650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-4-methoxy-anilino]-N-[(1R)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]aceta 2-[N-(benzenesulfonyl)-4-methoxy…

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)	5.82	11.18	-15.63	1	7	0	79	521.683	9	↓ MOL2 SDF SMILES Flexibase

36108652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-4-methoxy-anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-[N-(benzenesulfonyl)-4-methoxy…

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)	5.26	10.35	-15.13	1	7	0	79	507.656	9	↓ MOL2 SDF SMILES Flexibase

36108655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-ethoxy-anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetam 2-[N-(benzenesulfonyl)-2-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)	6.15	13.69	-19.46	1	7	0	79	535.71	10	↓ MOL2 SDF SMILES Flexibase

36108658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-ethoxy-anilino]-N-[(1R)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetam 2-[N-(benzenesulfonyl)-2-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)	6.15	13.68	-19.85	1	7	0	79	535.71	10	↓ MOL2 SDF SMILES Flexibase

36108660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-ethoxy-anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-[N-(benzenesulfonyl)-2-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)	5.59	12.87	-19.08	1	7	0	79	521.683	10	↓ MOL2 SDF SMILES Flexibase

36108664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-4-ethoxy-anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetam 2-[N-(benzenesulfonyl)-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)	6.20	12.38	-21.07	1	7	0	79	535.71	10	↓ MOL2 SDF SMILES Flexibase

36108666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-4-ethoxy-anilino]-N-[(1R)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetam 2-[N-(benzenesulfonyl)-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)	6.20	12.38	-21.52	1	7	0	79	535.71	10	↓ MOL2 SDF SMILES Flexibase

36108668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-4-ethoxy-anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-[N-(benzenesulfonyl)-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)	5.64	11.54	-20.45	1	7	0	79	521.683	10	↓ MOL2 SDF SMILES Flexibase

36108681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-methoxy-5-methyl-anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]et 2-[N-(benzenesulfonyl)-2-methoxy…

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)	6.20	13.46	-19.57	1	7	0	79	535.71	9	↓ MOL2 SDF SMILES Flexibase

36108683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-methoxy-5-methyl-anilino]-N-[(1R)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]et 2-[N-(benzenesulfonyl)-2-methoxy…

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)	6.20	13.45	-19.96	1	7	0	79	535.71	9	↓ MOL2 SDF SMILES Flexibase

36108685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-methoxy-5-methyl-anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]ac 2-[N-(benzenesulfonyl)-2-methoxy…

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)	5.64	12.64	-19.22	1	7	0	79	521.683	9	↓ MOL2 SDF SMILES Flexibase

36108694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-methoxy-anilino]-N-[(1R)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]aceta 2-[N-(benzenesulfonyl)-2-methoxy…

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)	5.77	12.78	-12.75	1	7	0	79	521.683	9	↓ MOL2 SDF SMILES Flexibase

36108696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(benzenesulfonyl)-2-methoxy-anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-[N-(benzenesulfonyl)-2-methoxy…

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)	5.21	11.95	-12.47	1	7	0	79	507.656	9	↓ MOL2 SDF SMILES Flexibase

36108698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]-2-[N-(p-tolylsulfonyl)anilino]acetamide N-[(1S)-1-[4-[(3S)-3-methyl-1-pi…

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)	6.21	12.84	-20.07	1	6	0	70	505.684	8	↓ MOL2 SDF SMILES Flexibase

36108700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]-2-[2-methyl-N-(p-tolylsulfonyl)anilino]acetami N-[(1S)-1-[4-[(3S)-3-methyl-1-pi…

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)	6.61	13.32	-18.98	1	6	0	70	519.711	8	↓ MOL2 SDF SMILES Flexibase

36108702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]-2-[3-methyl-N-(p-tolylsulfonyl)anilino]acetami N-[(1S)-1-[4-[(3S)-3-methyl-1-pi…

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)	6.64	13.5	-20.36	1	6	0	70	519.711	8	↓ MOL2 SDF SMILES Flexibase

36108704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]-2-[4-methyl-N-(p-tolylsulfonyl)anilino]acetami N-[(1S)-1-[4-[(3S)-3-methyl-1-pi…

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)	6.66	13.52	-19.68	1	6	0	70	519.711	8	↓ MOL2 SDF SMILES Flexibase

36108706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2,4-dimethyl-N-(p-tolylsulfonyl)anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]ace 2-[2,4-dimethyl-N-(p-tolylsulfon…

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)	7.04	13.98	-19	1	6	0	70	533.738	8	↓ MOL2 SDF SMILES Flexibase

36108708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2,5-dimethyl-N-(p-tolylsulfonyl)anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]ace 2-[2,5-dimethyl-N-(p-tolylsulfon…

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)	7.04	13.98	-19.21	1	6	0	70	533.738	8	↓ MOL2 SDF SMILES Flexibase

36108710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3,5-dimethyl-N-(p-tolylsulfonyl)anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]ace 2-[3,5-dimethyl-N-(p-tolylsulfon…

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)	7.04	14.16	-20.13	1	6	0	70	533.738	8	↓ MOL2 SDF SMILES Flexibase

36108712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3,4-dimethyl-N-(p-tolylsulfonyl)anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]ace 2-[3,4-dimethyl-N-(p-tolylsulfon…

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)	7.04	14.04	-20.48	1	6	0	70	533.738	8	↓ MOL2 SDF SMILES Flexibase

36108714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-ethyl-N-(p-tolylsulfonyl)anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetamid 2-[2-ethyl-N-(p-tolylsulfonyl)an…

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)	7.08	13.83	-16.13	1	6	0	70	533.738	9	↓ MOL2 SDF SMILES Flexibase

36108717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-ethyl-N-(p-tolylsulfonyl)anilino]-N-[(1R)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetamid 2-[2-ethyl-N-(p-tolylsulfonyl)an…

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)	7.08	13.82	-15.7	1	6	0	70	533.738	9	↓ MOL2 SDF SMILES Flexibase

36108718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-ethyl-N-(p-tolylsulfonyl)anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-[2-ethyl-N-(p-tolylsulfonyl)an…

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)	6.52	12.99	-15.68	1	6	0	70	519.711	9	↓ MOL2 SDF SMILES Flexibase

36109008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methoxy-N-(p-tolylsulfonyl)anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetam 2-[3-methoxy-N-(p-tolylsulfonyl)…

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)	6.25	12.14	-24.36	1	7	0	79	535.71	9	↓ MOL2 SDF SMILES Flexibase

36109011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methoxy-N-(p-tolylsulfonyl)anilino]-N-[(1R)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetam 2-[3-methoxy-N-(p-tolylsulfonyl)…

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)	6.25	12.13	-23.87	1	7	0	79	535.71	9	↓ MOL2 SDF SMILES Flexibase

36109014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methoxy-N-(p-tolylsulfonyl)anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-[3-methoxy-N-(p-tolylsulfonyl)…

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)	5.69	11.29	-23.29	1	7	0	79	521.683	9	↓ MOL2 SDF SMILES Flexibase

36109017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-methoxy-N-(p-tolylsulfonyl)anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetam 2-[4-methoxy-N-(p-tolylsulfonyl)…

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)	6.27	12.13	-20.13	1	7	0	79	535.71	9	↓ MOL2 SDF SMILES Flexibase

36109019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-methoxy-N-(p-tolylsulfonyl)anilino]-N-[(1R)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetam 2-[4-methoxy-N-(p-tolylsulfonyl)…

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)	6.27	12.12	-19.67	1	7	0	79	535.71	9	↓ MOL2 SDF SMILES Flexibase

36109021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-methoxy-N-(p-tolylsulfonyl)anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-[4-methoxy-N-(p-tolylsulfonyl)…

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)	5.71	11.29	-19.13	1	7	0	79	521.683	9	↓ MOL2 SDF SMILES Flexibase

36109026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-ethoxy-N-(p-tolylsulfonyl)anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-[2-ethoxy-N-(p-tolylsulfonyl)a…

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)	6.04	13.54	-18.87	1	7	0	79	535.71	10	↓ MOL2 SDF SMILES Flexibase

36109031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-ethoxy-N-(p-tolylsulfonyl)anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-[4-ethoxy-N-(p-tolylsulfonyl)a…

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)	6.09	12.22	-20.14	1	7	0	79	535.71	10	↓ MOL2 SDF SMILES Flexibase

36109033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-fluoro-N-(p-tolylsulfonyl)anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetami 2-[2-fluoro-N-(p-tolylsulfonyl)a…

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)	6.33	12.75	-17.34	1	6	0	70	523.674	8	↓ MOL2 SDF SMILES Flexibase

36109036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-fluoro-N-(p-tolylsulfonyl)anilino]-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetami 2-[4-fluoro-N-(p-tolylsulfonyl)a…

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)	6.38	12.91	-19.54	1	6	0	70	523.674	8	↓ MOL2 SDF SMILES Flexibase

36109039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-methoxy-5-methyl-N-(p-tolylsulfonyl)anilino]-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]ace 2-[2-methoxy-5-methyl-N-(p-tolyl…

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)	6.09	12.05	-18.36	1	7	0	79	535.71	9	↓ MOL2 SDF SMILES Flexibase

36116204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl]acetamid 2-(N-(4-methoxyphenyl)sulfonylan…

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)	5.82	11.2	-14.92	1	7	0	79	521.683	9	↓ MOL2 SDF SMILES Flexibase

36116206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-[(3S)-3-methyl-1-piperidyl]phenyl]methyl]acetamide 2-(N-(4-methoxyphenyl)sulfonylan…

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)	5.26	10.34	-14.37	1	7	0	79	507.656	9	↓ MOL2 SDF SMILES Flexibase

36116213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(N-(4-fluorophenyl)sulfonyl-4-methyl-anilino)-N-[(1S)-1-[4-[(3S)-3-methyl-1-piperidyl]phenyl]ethyl 2-(N-(4-fluorophenyl)sulfonyl-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)	6.38	12.91	-18.47	1	6	0	70	523.674	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52598
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 = 52598 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52598&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": "52598"        

    });
</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