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

2086940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(benzylsulfanyl)-6-(2-bromo-5-ethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(benzylsulfanyl)-6-(2-bromo-5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.47	-4.49	-9.5	1	6	0	69	521.44	6	↓ MOL2 SDF SMILES Flexibase

2086941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(benzylsulfanyl)-6-(2-bromo-5-ethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(benzylsulfanyl)-6-(2-bromo-5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.47	-4.49	-9.45	1	6	0	69	521.44	6	↓ MOL2 SDF SMILES Flexibase

2086960

Analogs

2977327
2977328

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl ethyl ether 4-{3-[(2-chlorobenzyl)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)	6.37	-3.46	-10.6	1	6	0	69	476.989	6	↓ MOL2 SDF SMILES Flexibase

2086961

Analogs

2977327
2977328

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl ethyl ether 4-{3-[(2-chlorobenzyl)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)	6.37	-3.5	-11.3	1	6	0	69	476.989	6	↓ MOL2 SDF SMILES Flexibase

2086998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6R)-3-[(2-chlorobenzyl)thio]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol 4-[(6R)-3-[(2-chlorobenzyl)thio]…

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)	5.45	-5.5	-11.48	2	6	0	80	448.935	4	↓ MOL2 SDF SMILES Flexibase

2086999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6S)-3-[(2-chlorobenzyl)thio]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol 4-[(6S)-3-[(2-chlorobenzyl)thio]…

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)	5.45	-5.47	-11.54	2	6	0	80	448.935	4	↓ MOL2 SDF SMILES Flexibase

2087004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-{3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenol 2-bromo-4-{3-[(2-chlorobenzyl)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)	6.45	-6.21	-10.06	2	6	0	80	527.831	4	↓ MOL2 SDF SMILES Flexibase

2087005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-{3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenol 2-bromo-4-{3-[(2-chlorobenzyl)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)	6.45	-6.18	-12.22	2	6	0	80	527.831	4	↓ MOL2 SDF SMILES Flexibase

2087010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-N,N-dimethylaniline 4-{3-[(2-chlorobenzyl)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)	6.04	-3.52	-10.89	1	6	0	63	476.005	5	↓ MOL2 SDF SMILES Flexibase

2087011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-N,N-dimethylaniline 4-{3-[(2-chlorobenzyl)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)	6.04	-3.55	-10.81	1	6	0	63	476.005	5	↓ MOL2 SDF SMILES Flexibase

2087052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 4-{3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoate methyl 4-{3-[(2-chlorobenzyl)sul…

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)	6.10	-2.36	-12.44	1	7	0	86	490.972	6	↓ MOL2 SDF SMILES Flexibase

2087053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 4-{3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoate methyl 4-{3-[(2-chlorobenzyl)sul…

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)	6.10	-2.39	-13.93	1	7	0	86	490.972	6	↓ MOL2 SDF SMILES Flexibase

2087056

Analogs

3462030
3462033

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chlorobenzyl 6-(2-chlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl sulfide 2-chlorobenzyl 6-(2-chlorophenyl…

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)	6.56	-4.1	-9.36	1	5	0	59	467.381	4	↓ MOL2 SDF SMILES Flexibase

2087057

Analogs

3462030
3462033

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chlorobenzyl 6-(2-chlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl sulfide 2-chlorobenzyl 6-(2-chlorophenyl…

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)	6.56	-4.1	-9.38	1	5	0	59	467.381	4	↓ MOL2 SDF SMILES Flexibase

2087064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chlorobenzyl 6-(2,4-dichlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl sulfide 2-chlorobenzyl 6-(2,4-dichloroph…

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)	7.22	-4.25	-8	1	5	0	59	501.826	4	↓ MOL2 SDF SMILES Flexibase

2087065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chlorobenzyl 6-(2,4-dichlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl sulfide 2-chlorobenzyl 6-(2,4-dichloroph…

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)	7.22	-4.25	-7.99	1	5	0	59	501.826	4	↓ MOL2 SDF SMILES Flexibase

2087087

Analogs

683729

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6R)-3-[(2-chlorobenzyl)thio]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimet 4-[(6R)-3-[(2-chlorobenzyl)thio]…

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)	5.29	6.52	-13.98	2	8	0	99	508.987	6	↓ MOL2 SDF SMILES Flexibase

2087104

Analogs

3461417

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chlorobenzyl 6-(2-chloro-6-fluorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl sulfide 2-chlorobenzyl 6-(2-chloro-6-flu…

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)	6.68	-2.44	-10.66	1	5	0	59	485.371	4	↓ MOL2 SDF SMILES Flexibase

2087105

Analogs

3461417

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chlorobenzyl 6-(2-chloro-6-fluorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl sulfide 2-chlorobenzyl 6-(2-chloro-6-flu…

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)	6.68	-2.17	-11.82	1	5	0	59	485.371	4	↓ MOL2 SDF SMILES Flexibase

2087106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl ethyl ether 2-{3-[(2-chlorobenzyl)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)	6.32	-3.83	-10.32	1	6	0	69	476.989	6	↓ MOL2 SDF SMILES Flexibase

2087107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl ethyl ether 2-{3-[(2-chlorobenzyl)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)	6.32	-3.82	-10.31	1	6	0	69	476.989	6	↓ MOL2 SDF SMILES Flexibase

2087241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(2-chlorophenyl)-3-[(2-fluorobenzyl)thio]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin (6R)-6-(2-chlorophenyl)-3-[(2-fl…

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)	6.05	-3.25	-10.04	1	5	0	59	450.926	4	↓ MOL2 SDF SMILES Flexibase

2087243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-(2-chlorophenyl)-3-[(2-fluorobenzyl)thio]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin (6S)-6-(2-chlorophenyl)-3-[(2-fl…

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)	6.05	-3.25	-10.02	1	5	0	59	450.926	4	↓ MOL2 SDF SMILES Flexibase

2087280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-3-{3-[(2-fluorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenol 4-bromo-3-{3-[(2-fluorobenzyl)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)	5.68	-5.81	-11.69	2	6	0	80	511.376	4	↓ MOL2 SDF SMILES Flexibase

2087282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-3-{3-[(2-fluorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenol 4-bromo-3-{3-[(2-fluorobenzyl)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)	5.68	-5.81	-11.77	2	6	0	80	511.376	4	↓ MOL2 SDF SMILES Flexibase

2094220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-(2-ethoxy-5-nitro-phenyl)-3-[(2-fluorobenzyl)thio]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]ben (6S)-6-(2-ethoxy-5-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)	5.74	-2.45	-14.9	1	9	0	114	505.531	7	↓ MOL2 SDF SMILES Flexibase

2094222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(2-ethoxy-5-nitro-phenyl)-3-[(2-fluorobenzyl)thio]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]ben (6R)-6-(2-ethoxy-5-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)	5.74	-2.46	-14.9	1	9	0	114	505.531	7	↓ MOL2 SDF SMILES Flexibase

2094362

Analogs

2977679
2977680
3997792

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-diethoxyphenyl)-3-[(2-fluorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(3,4-diethoxyphenyl)-3-[(2-flu…

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	-2.31	-13.84	1	7	0	78	504.587	8	↓ MOL2 SDF SMILES Flexibase

2094364

Analogs

2977679
2977680
3997792

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-diethoxyphenyl)-3-[(2-fluorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(3,4-diethoxyphenyl)-3-[(2-flu…

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	-2.34	-14.15	1	7	0	78	504.587	8	↓ MOL2 SDF SMILES Flexibase

2094400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-4-{3-[(2-fluorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-3-methoxyaniline N,N-diethyl-4-{3-[(2-fluorobenzy…

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)	6.26	-2.48	-11.37	1	7	0	72	517.63	8	↓ MOL2 SDF SMILES Flexibase

2094402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-4-{3-[(2-fluorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-3-methoxyaniline N,N-diethyl-4-{3-[(2-fluorobenzy…

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)	6.26	-2.48	-11.35	1	7	0	72	517.63	8	↓ MOL2 SDF SMILES Flexibase

2094404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[(6R)-3-[(2-fluorobenzyl)thio]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]p 4-chloro-3-[(6R)-3-[(2-fluoroben…

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)	5.55	6.34	-11.74	2	6	0	80	466.925	4	↓ MOL2 SDF SMILES Flexibase

2094407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[(6S)-3-[(2-fluorobenzyl)thio]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]p 4-chloro-3-[(6S)-3-[(2-fluoroben…

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)	5.55	6.33	-11.84	2	6	0	80	466.925	4	↓ MOL2 SDF SMILES Flexibase

2094424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-chloro-4,5-diethoxyphenyl)-3-[(2-fluorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(2-chloro-4,5-diethoxyphenyl)-…

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)	6.42	-2.89	-11.16	1	7	0	78	539.032	8	↓ MOL2 SDF SMILES Flexibase

2094426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-chloro-4,5-diethoxyphenyl)-3-[(2-fluorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(2-chloro-4,5-diethoxyphenyl)-…

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)	6.42	-2.88	-11.05	1	7	0	78	539.032	8	↓ MOL2 SDF SMILES Flexibase

2094448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-{4-nitrophenyl}-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-{4-nitrophenyl}-3-[(4-methylbe…

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	-2.57	-12.28	1	8	0	105	457.515	5	↓ MOL2 SDF SMILES Flexibase

2094450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-{4-nitrophenyl}-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-{4-nitrophenyl}-3-[(4-methylbe…

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	-2.5	-12.37	1	8	0	105	457.515	5	↓ MOL2 SDF SMILES Flexibase

2094453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-{2-nitrophenyl}-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-{2-nitrophenyl}-3-[(4-methylbe…

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)	5.66	-2.88	-12.31	1	8	0	105	457.515	5	↓ MOL2 SDF SMILES Flexibase

2094455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-{2-nitrophenyl}-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-{2-nitrophenyl}-3-[(4-methylbe…

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)	5.66	-2.9	-12.35	1	8	0	105	457.515	5	↓ MOL2 SDF SMILES Flexibase

2094479

Analogs

2977673
2977674

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-4-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}aniline N,N-diethyl-4-{3-[(4-methylbenzy…

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	-2.51	-9.29	1	6	0	63	483.641	7	↓ MOL2 SDF SMILES Flexibase

2094481

Analogs

2977673
2977674

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-4-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}aniline N,N-diethyl-4-{3-[(4-methylbenzy…

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	-2.57	-9.2	1	6	0	63	483.641	7	↓ MOL2 SDF SMILES Flexibase

2094541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-fluorophenyl)-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(4-fluorophenyl)-3-[(4-methylb…

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)	5.92	-2.34	-9.23	1	5	0	59	430.508	4	↓ MOL2 SDF SMILES Flexibase

2094543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-fluorophenyl)-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(4-fluorophenyl)-3-[(4-methylb…

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)	5.92	-2.34	-9.2	1	5	0	59	430.508	4	↓ MOL2 SDF SMILES Flexibase

2094576

Analogs

5799924
5799933

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methylbenzyl 6-(4-methylphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl sulfide 4-methylbenzyl 6-(4-methylphenyl…

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	-2.76	-8.98	1	5	0	59	426.545	4	↓ MOL2 SDF SMILES Flexibase

2094578

Analogs

5799924
5799933

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methylbenzyl 6-(4-methylphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl sulfide 4-methylbenzyl 6-(4-methylphenyl…

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	-2.7	-9.04	1	5	0	59	426.545	4	↓ MOL2 SDF SMILES Flexibase

2094580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-chlorophenyl)-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(4-chlorophenyl)-3-[(4-methylb…

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)	6.43	-3.23	-8.76	1	5	0	59	446.963	4	↓ MOL2 SDF SMILES Flexibase

2094583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-chlorophenyl)-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(4-chlorophenyl)-3-[(4-methylb…

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)	6.43	-3.23	-8.73	1	5	0	59	446.963	4	↓ MOL2 SDF SMILES Flexibase

2094653

Analogs

2977673
2977674

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}aniline N,N-dimethyl-4-{3-[(4-methylbenz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.85	-3.21	-9.82	1	6	0	63	455.587	5	↓ MOL2 SDF SMILES Flexibase

2094656

Analogs

2977673
2977674

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}aniline N,N-dimethyl-4-{3-[(4-methylbenz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.85	-3.05	-9.79	1	6	0	63	455.587	5	↓ MOL2 SDF SMILES Flexibase

2094690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-methoxyphenyl)-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(2-methoxyphenyl)-3-[(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)	5.76	-3.36	-9.47	1	6	0	69	442.544	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 231096
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 = 231096 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=231096&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": "231096"        

    });
</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