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

53592686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(4-chlorophenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(4-chlorophenyl)sulfan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.60	9.49	-38.98	2	1	1	17	270.849	5	↓ MOL2 SDF SMILES Flexibase

53592689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(4-chlorophenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(4-chlorophenyl)sulfan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.60	9.45	-39.17	2	1	1	17	270.849	5	↓ MOL2 SDF SMILES Flexibase

53592839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-phenylsulfanylpropyl]cyclopentanamine N-[(2S)-2-phenylsulfanylpropyl]c…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	8.97	-36.62	2	1	1	17	236.404	5	↓ MOL2 SDF SMILES Flexibase

53592841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-phenylsulfanylpropyl]cyclopentanamine N-[(2R)-2-phenylsulfanylpropyl]c…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	8.97	-37.23	2	1	1	17	236.404	5	↓ MOL2 SDF SMILES Flexibase

53605119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(p-tolylsulfanyl)propyl]cyclopentanamine N-[(2S)-2-(p-tolylsulfanyl)propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	9.87	-35.37	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase

53605122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(p-tolylsulfanyl)propyl]cyclopentanamine N-[(2R)-2-(p-tolylsulfanyl)propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	9.87	-35.56	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase

53605535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2-fluorophenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(2-fluorophenyl)sulfan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	9.01	-38.55	2	1	1	17	254.394	5	↓ MOL2 SDF SMILES Flexibase

53605539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2-fluorophenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(2-fluorophenyl)sulfan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	9.01	-39.46	2	1	1	17	254.394	5	↓ MOL2 SDF SMILES Flexibase

53605910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(3-methoxyphenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(3-methoxyphenyl)sulfa…

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)	3.95	8.27	-39.11	2	2	1	26	266.43	6	↓ MOL2 SDF SMILES Flexibase

53605913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(3-methoxyphenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(3-methoxyphenyl)sulfa…

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)	3.95	8.27	-39.81	2	2	1	26	266.43	6	↓ MOL2 SDF SMILES Flexibase

53606059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentanamine N-[2-(3-methoxyphenyl)sulfanylet…

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)	3.59	7.66	-44.14	2	2	1	26	252.403	6	↓ MOL2 SDF SMILES Flexibase

53606260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-isopropylphenyl)sulfanylethyl]cyclopentanamine N-[2-(4-isopropylphenyl)sulfanyl…

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)	5.07	10.28	-40.87	2	1	1	17	264.458	6	↓ MOL2 SDF SMILES Flexibase

53606474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2-chlorophenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(2-chlorophenyl)sulfan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	9.42	-37.66	2	1	1	17	270.849	5	↓ MOL2 SDF SMILES Flexibase

53606477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2-chlorophenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(2-chlorophenyl)sulfan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	9.42	-38.46	2	1	1	17	270.849	5	↓ MOL2 SDF SMILES Flexibase

53606584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-chlorophenyl)sulfanylethyl]cyclopentanamine N-[2-(2-chlorophenyl)sulfanyleth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	8.82	-43.03	2	1	1	17	256.822	5	↓ MOL2 SDF SMILES Flexibase

53606767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(2,4-dimethylphenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	10.21	-36.81	2	1	1	17	264.458	5	↓ MOL2 SDF SMILES Flexibase

53606770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(2,4-dimethylphenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	10.21	-37.32	2	1	1	17	264.458	5	↓ MOL2 SDF SMILES Flexibase

53606867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dimethylphenyl)sulfanylethyl]cyclopentanamine N-[2-(2,4-dimethylphenyl)sulfany…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	9.61	-40.96	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase

53607070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(4-fluorophenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(4-fluorophenyl)sulfan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	9.04	-39.79	2	1	1	17	254.394	5	↓ MOL2 SDF SMILES Flexibase

53607072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(4-fluorophenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(4-fluorophenyl)sulfan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	9	-39.93	2	1	1	17	254.394	5	↓ MOL2 SDF SMILES Flexibase

53607398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(4-methoxyphenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(4-methoxyphenyl)sulfa…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	8.26	-38.57	2	2	1	26	266.43	6	↓ MOL2 SDF SMILES Flexibase

53607401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(4-methoxyphenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(4-methoxyphenyl)sulfa…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	8.22	-38.71	2	2	1	26	266.43	6	↓ MOL2 SDF SMILES Flexibase

53607686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(3,4-dimethylphenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	10.41	-35.32	2	1	1	17	264.458	5	↓ MOL2 SDF SMILES Flexibase

53607690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(3,4-dimethylphenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	10.45	-35.91	2	1	1	17	264.458	5	↓ MOL2 SDF SMILES Flexibase

53607988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2,5-dimethylphenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(2,5-dimethylphenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	10.21	-36.95	2	1	1	17	264.458	5	↓ MOL2 SDF SMILES Flexibase

53607990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2,5-dimethylphenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(2,5-dimethylphenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	10.22	-37.51	2	1	1	17	264.458	5	↓ MOL2 SDF SMILES Flexibase

53608095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,5-dimethylphenyl)sulfanylethyl]cyclopentanamine N-[2-(2,5-dimethylphenyl)sulfany…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	9.65	-41	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase

53620645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(3,4-difluorophenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(3,4-difluorophenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	9.09	-43.94	2	1	1	17	272.384	5	↓ MOL2 SDF SMILES Flexibase

53620646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(3,4-difluorophenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(3,4-difluorophenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	9.09	-44.57	2	1	1	17	272.384	5	↓ MOL2 SDF SMILES Flexibase

53620776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentanamine N-[2-(3,4-difluorophenyl)sulfany…

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)	3.81	8.48	-45.17	2	1	1	17	258.357	5	↓ MOL2 SDF SMILES Flexibase

53621007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2,4-difluorophenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(2,4-difluorophenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	9.08	-41.02	2	1	1	17	272.384	5	↓ MOL2 SDF SMILES Flexibase

53621008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2,4-difluorophenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(2,4-difluorophenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	9.08	-41.83	2	1	1	17	272.384	5	↓ MOL2 SDF SMILES Flexibase

53621096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentanamine N-[2-(2,4-difluorophenyl)sulfany…

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)	3.81	8.48	-46.81	2	1	1	17	258.357	5	↓ MOL2 SDF SMILES Flexibase

53621213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(4-bromophenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(4-bromophenyl)sulfany…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	9.6	-39.09	2	1	1	17	315.3	5	↓ MOL2 SDF SMILES Flexibase

53621215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(4-bromophenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(4-bromophenyl)sulfany…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	9.55	-39.27	2	1	1	17	315.3	5	↓ MOL2 SDF SMILES Flexibase

53621432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2-bromophenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(2-bromophenyl)sulfany…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	9.52	-37.61	2	1	1	17	315.3	5	↓ MOL2 SDF SMILES Flexibase

53621433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2-bromophenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(2-bromophenyl)sulfany…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	9.52	-38.43	2	1	1	17	315.3	5	↓ MOL2 SDF SMILES Flexibase

53621514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-bromophenyl)sulfanylethyl]cyclopentanamine N-[2-(2-bromophenyl)sulfanylethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	8.92	-42.99	2	1	1	17	301.273	5	↓ MOL2 SDF SMILES Flexibase

53622273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2,5-difluorophenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(2,5-difluorophenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	9.08	-38.54	2	1	1	17	272.384	5	↓ MOL2 SDF SMILES Flexibase

53622275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2,5-difluorophenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(2,5-difluorophenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	9.08	-39.22	2	1	1	17	272.384	5	↓ MOL2 SDF SMILES Flexibase

53622374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,5-difluorophenyl)sulfanylethyl]cyclopentanamine N-[2-(2,5-difluorophenyl)sulfany…

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)	3.81	8.48	-43.19	2	1	1	17	258.357	5	↓ MOL2 SDF SMILES Flexibase

53623064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(o-tolylsulfanyl)propyl]cyclopentanamine N-[(2S)-2-(o-tolylsulfanyl)propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	9.54	-36.85	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase

53623065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(o-tolylsulfanyl)propyl]cyclopentanamine N-[(2R)-2-(o-tolylsulfanyl)propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	9.54	-37.29	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase

53623109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(o-tolylsulfanyl)ethyl]cyclopentanamine N-[2-(o-tolylsulfanyl)ethyl]cycl…

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)	3.96	8.94	-40.99	2	1	1	17	236.404	5	↓ MOL2 SDF SMILES Flexibase

53647215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(m-tolylsulfanyl)propyl]cyclopentanamine N-[(2S)-2-(m-tolylsulfanyl)propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	9.86	-35.41	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase

53647216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(m-tolylsulfanyl)propyl]cyclopentanamine N-[(2R)-2-(m-tolylsulfanyl)propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	9.9	-35.95	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase

53647259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(m-tolylsulfanyl)ethyl]cyclopentanamine N-[2-(m-tolylsulfanyl)ethyl]cycl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	9.03	-41.18	2	1	1	17	236.404	5	↓ MOL2 SDF SMILES Flexibase

53647373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2-methoxyphenyl)sulfanylpropyl]cyclopentanamine N-[(2S)-2-(2-methoxyphenyl)sulfa…

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)	3.93	8.3	-37.16	2	2	1	26	266.43	6	↓ MOL2 SDF SMILES Flexibase

53647374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2-methoxyphenyl)sulfanylpropyl]cyclopentanamine N-[(2R)-2-(2-methoxyphenyl)sulfa…

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)	3.93	8.3	-37.88	2	2	1	26	266.43	6	↓ MOL2 SDF SMILES Flexibase

53647423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-methoxyphenyl)sulfanylethyl]cyclopentanamine N-[2-(2-methoxyphenyl)sulfanylet…

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)	3.56	7.7	-42.52	2	2	1	26	252.403	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 91091
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 = 91091 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=91091&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": "91091"        

    });
</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