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

61701165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1,4-dimethyl-N1-[(3R)-tetrahydrothiophen-3-yl]benzene-1,3-diamine N1,4-dimethyl-N1-[(3R)-tetrahydr…

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	5.93	-3.97	2	2	0	29	222.357	2	↓ MOL2 SDF SMILES Flexibase

61701166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1,4-dimethyl-N1-[(3S)-tetrahydrothiophen-3-yl]benzene-1,3-diamine N1,4-dimethyl-N1-[(3S)-tetrahydr…

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	5.95	-4.08	2	2	0	29	222.357	2	↓ MOL2 SDF SMILES Flexibase

40234882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-ethyl-N-(m-tolyl)tetrahydrothiophen-3-amine (3S)-3-(aminomethyl)-N-ethyl-N-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	6.31	-49.56	3	2	1	31	251.419	4	↓ MOL2 SDF SMILES Flexibase

40234884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-ethyl-N-(m-tolyl)tetrahydrothiophen-3-amine (3R)-3-(aminomethyl)-N-ethyl-N-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	6.41	-48.59	3	2	1	31	251.419	4	↓ MOL2 SDF SMILES Flexibase

35631736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-fluoro-6-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]phenyl]ethanol (1S)-1-[2-fluoro-6-[methyl-[(3R)…

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)	2.32	6.21	-6.17	1	2	0	23	255.358	3	↓ MOL2 SDF SMILES Flexibase

35631737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-fluoro-6-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]phenyl]ethanol (1R)-1-[2-fluoro-6-[methyl-[(3R)…

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)	2.32	6.26	-5.94	1	2	0	23	255.358	3	↓ MOL2 SDF SMILES Flexibase

35631738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]phenyl]ethanol (1S)-1-[4-[methyl-[(3R)-tetrahyd…

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	5.47	-5.21	1	2	0	23	237.368	3	↓ MOL2 SDF SMILES Flexibase

35631739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]phenyl]ethanol (1R)-1-[4-[methyl-[(3R)-tetrahyd…

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	5.43	-5.3	1	2	0	23	237.368	3	↓ MOL2 SDF SMILES Flexibase

35631740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-fluoro-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]phenyl]ethanol (1S)-1-[5-fluoro-2-[methyl-[(3R)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	5.96	-4.4	1	2	0	23	255.358	3	↓ MOL2 SDF SMILES Flexibase

35631741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-fluoro-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]phenyl]ethanol (1R)-1-[5-fluoro-2-[methyl-[(3R)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	5.94	-4.41	1	2	0	23	255.358	3	↓ MOL2 SDF SMILES Flexibase

35631742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-fluoro-4-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]phenyl]ethanol (1S)-1-[3-fluoro-4-[methyl-[(3R)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	6	-4.72	1	2	0	23	255.358	3	↓ MOL2 SDF SMILES Flexibase

35631743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-fluoro-4-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]phenyl]ethanol (1R)-1-[3-fluoro-4-[methyl-[(3R)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	5.95	-4.72	1	2	0	23	255.358	3	↓ MOL2 SDF SMILES Flexibase

35631744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]-3-nitro-phenyl]ethanol (1S)-1-[4-[methyl-[(3R)-tetrahyd…

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	6.83	-7.04	1	5	0	69	282.365	4	↓ MOL2 SDF SMILES Flexibase

35631745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]-3-nitro-phenyl]ethanol (1R)-1-[4-[methyl-[(3R)-tetrahyd…

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	6.79	-7.08	1	5	0	69	282.365	4	↓ MOL2 SDF SMILES Flexibase

20120866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-3-[[(3R)-tetrahydrothiophen-3-yl]amino]benzamide N,N-diethyl-3-[[(3R)-tetrahydrot…

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)	2.80	7.44	-10.82	1	3	0	32	278.421	5	↓ MOL2 SDF SMILES Flexibase

20120867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-3-[[(3S)-tetrahydrothiophen-3-yl]amino]benzamide N,N-diethyl-3-[[(3S)-tetrahydrot…

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)	2.80	7.39	-10.03	1	3	0	32	278.421	5	↓ MOL2 SDF SMILES Flexibase

20124571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-3-[[(3R)-tetrahydrothiophen-3-yl]amino]benzamide N-methyl-3-[[(3R)-tetrahydrothio…

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)	2.28	4.02	-12.5	2	3	0	41	236.34	3	↓ MOL2 SDF SMILES Flexibase

20124572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-3-[[(3S)-tetrahydrothiophen-3-yl]amino]benzamide N-methyl-3-[[(3S)-tetrahydrothio…

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)	2.28	4.07	-11.73	2	3	0	41	236.34	3	↓ MOL2 SDF SMILES Flexibase

20124818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R)-tetrahydrothiophen-3-yl]amino]benzamide 3-[[(3R)-tetrahydrothiophen-3-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	2.5	-12.56	3	3	0	55	222.313	3	↓ MOL2 SDF SMILES Flexibase

20124819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-tetrahydrothiophen-3-yl]amino]benzamide 3-[[(3S)-tetrahydrothiophen-3-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	2.54	-11.78	3	3	0	55	222.313	3	↓ MOL2 SDF SMILES Flexibase

20126407

Analogs

37781774
37781775

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3R)-tetrahydrothiophen-3-yl]amino]phenoxy]acetonitrile 2-[4-[[(3R)-tetrahydrothiophen-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)	2.95	5.78	-10.24	1	3	0	45	234.324	4	↓ MOL2 SDF SMILES Flexibase

20126408

Analogs

37781774
37781775

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3S)-tetrahydrothiophen-3-yl]amino]phenoxy]acetonitrile 2-[4-[[(3S)-tetrahydrothiophen-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)	2.95	5.76	-9.85	1	3	0	45	234.324	4	↓ MOL2 SDF SMILES Flexibase

20126626

Analogs

37787776
37787777
37789565
37789566

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[[(3R)-tetrahydrothiophen-3-yl]amino]benzenesulfonamide 2-methyl-5-[[(3R)-tetrahydrothio…

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)	2.18	1.53	-13.86	3	4	0	72	272.395	3	↓ MOL2 SDF SMILES Flexibase

20126627

Analogs

37787776
37787777
37789565
37789566

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[[(3S)-tetrahydrothiophen-3-yl]amino]benzenesulfonamide 2-methyl-5-[[(3S)-tetrahydrothio…

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)	2.18	1.54	-14.15	3	4	0	72	272.395	3	↓ MOL2 SDF SMILES Flexibase

52840467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-methyl-4-nitro-N1-[(3R)-tetrahydrothiophen-3-yl]benzene-1,2-diamine N1-methyl-4-nitro-N1-[(3R)-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)	2.05	6.79	-6.67	2	5	0	75	253.327	3	↓ MOL2 SDF SMILES Flexibase

52840469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-methyl-4-nitro-N1-[(3S)-tetrahydrothiophen-3-yl]benzene-1,2-diamine N1-methyl-4-nitro-N1-[(3S)-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)	2.05	6.76	-6.59	2	5	0	75	253.327	3	↓ MOL2 SDF SMILES Flexibase

52856731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(aminomethyl)-4-chloro-phenyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[2-(aminomethyl)-4-chloro…

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	6.43	-48.27	3	2	1	31	257.81	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.12	-2.51	2	2	0	29	256.802	3	↓ MOL2 SDF SMILES Flexibase

52856734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(aminomethyl)-4-chloro-phenyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[2-(aminomethyl)-4-chloro…

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	6.47	-45.95	3	2	1	31	257.81	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.2	-2.37	2	2	0	29	256.802	3	↓ MOL2 SDF SMILES Flexibase

52858160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]benzenecarbothioamide 5-chloro-2-[methyl-[(3R)-tetrahy…

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)	3.09	7.68	-9.12	2	2	0	29	286.853	3	↓ MOL2 SDF SMILES Flexibase

52858162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]benzenecarbothioamide 5-chloro-2-[methyl-[(3S)-tetrahy…

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)	3.09	7.33	-7.28	2	2	0	29	286.853	3	↓ MOL2 SDF SMILES Flexibase

52859584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]benzonitrile 5-chloro-2-[methyl-[(3R)-tetrahy…

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	8.85	-5.41	0	2	0	27	252.77	2	↓ MOL2 SDF SMILES Flexibase

52859585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]benzonitrile 5-chloro-2-[methyl-[(3S)-tetrahy…

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	8.81	-6.89	0	2	0	27	252.77	2	↓ MOL2 SDF SMILES Flexibase

52860038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]benzamidine 5-chloro-2-[methyl-[(3R)-tetrahy…

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)	1.68	6.24	-36.09	4	3	1	55	270.809	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	7.34	-3.12	3	3	0	53	269.801	3	↓ MOL2 SDF SMILES Flexibase

52860537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N'-hydroxy-2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]benzamidine 5-chloro-N'-hydroxy-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)	1.60	6.37	-4.2	3	4	0	62	285.8	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	5.22	-33.22	4	4	1	63	286.808	3	↓ MOL2 SDF SMILES Flexibase

52860538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N'-hydroxy-2-[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]benzamidine 5-chloro-N'-hydroxy-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)	1.60	6.26	-4.78	3	4	0	62	285.8	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	4.68	-33.96	4	4	1	63	286.808	3	↓ MOL2 SDF SMILES Flexibase

52904339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]benzamidine 2-chloro-N'-hydroxy-6-[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)	1.58	4.81	-7.11	3	4	0	62	285.8	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	4.79	-30.21	4	4	1	63	286.808	3	↓ MOL2 SDF SMILES Flexibase

52904340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]benzamidine 2-chloro-N'-hydroxy-6-[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)	1.58	4.66	-7.81	3	4	0	62	285.8	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	4.76	-29.14	4	4	1	63	286.808	3	↓ MOL2 SDF SMILES Flexibase

52904672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]benzenecarbothioamide 2-chloro-6-[methyl-[(3R)-tetrahy…

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)	3.07	7.56	-11.98	2	2	0	29	286.853	3	↓ MOL2 SDF SMILES Flexibase

52904674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]benzenecarbothioamide 2-chloro-6-[methyl-[(3S)-tetrahy…

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)	3.07	7.5	-12.1	2	2	0	29	286.853	3	↓ MOL2 SDF SMILES Flexibase

52904982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]benzamidine 2-chloro-6-[methyl-[(3R)-tetrahy…

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)	1.65	5.82	-32.08	4	3	1	55	270.809	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	5.84	-6.02	3	3	0	53	269.801	3	↓ MOL2 SDF SMILES Flexibase

52908750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]benzonitrile 2-chloro-6-[methyl-[(3R)-tetrahy…

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)	3.02	8.76	-7.48	0	2	0	27	252.77	2	↓ MOL2 SDF SMILES Flexibase

52908752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]benzonitrile 2-chloro-6-[methyl-[(3S)-tetrahy…

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)	3.02	8.72	-9.15	0	2	0	27	252.77	2	↓ MOL2 SDF SMILES Flexibase

36138589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-[[(3R)-tetrahydrothiophen-3-yl]amino]benzonitrile 2-fluoro-6-[[(3R)-tetrahydrothio…

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)	2.93	6.27	-9.65	1	2	0	36	222.288	2	↓ MOL2 SDF SMILES Flexibase

36138591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-[[(3S)-tetrahydrothiophen-3-yl]amino]benzonitrile 2-fluoro-6-[[(3S)-tetrahydrothio…

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)	2.93	6.29	-9.37	1	2	0	36	222.288	2	↓ MOL2 SDF SMILES Flexibase

36335238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-N,1-N-dimethyl-4-N-(thiolan-3-yl)benzene-1,4-diamine 1-N,1-N-dimethyl-4-N-(thiolan-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)	3.21	6.23	-4.6	1	2	0	15	222.357	3	↓ MOL2 SDF SMILES Flexibase

36335239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-N,1-N-dimethyl-4-N-(thiolan-3-yl)benzene-1,4-diamine 1-N,1-N-dimethyl-4-N-(thiolan-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)	3.21	6.25	-4.6	1	2	0	15	222.357	3	↓ MOL2 SDF SMILES Flexibase

36966947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(4-fluoro-2-nitro-phenyl)tetrahydrothiophen-3-amine (3R)-N-(4-fluoro-2-nitro-phenyl)…

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)	3.16	6.86	-8.98	1	4	0	58	242.275	3	↓ MOL2 SDF SMILES Flexibase

36966949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-fluoro-2-nitro-phenyl)tetrahydrothiophen-3-amine (3S)-N-(4-fluoro-2-nitro-phenyl)…

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)	3.16	6.88	-8.75	1	4	0	58	242.275	3	↓ MOL2 SDF SMILES Flexibase

36970442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(5-chloro-2-nitro-phenyl)tetrahydrothiophen-3-amine (3R)-N-(5-chloro-2-nitro-phenyl)…

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)	3.67	7.3	-6.57	1	4	0	58	258.73	3	↓ MOL2 SDF SMILES Flexibase

36970444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(5-chloro-2-nitro-phenyl)tetrahydrothiophen-3-amine (3S)-N-(5-chloro-2-nitro-phenyl)…

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)	3.67	7.31	-6.26	1	4	0	58	258.73	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6049
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 = 6049 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6049&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": "6049"        

    });
</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