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ZINC Item

Suppliers, Protomers, & Similar Substances

59513613

Analogs

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Popular Name: 2-[2-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-met 2-[2-[(6S)-10-bromo-3-propylsulf…

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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)	4.44	7.73	-53.69	1	9	-1	119	532.396	8	↓ MOL2 SDF SMILES Flexibase

59513614

Analogs

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Popular Name: 2-[2-[(6R)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-met 2-[2-[(6R)-10-bromo-3-propylsulf…

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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)	4.44	8.08	-54.06	1	9	-1	119	532.396	8	↓ MOL2 SDF SMILES Flexibase

59513901

Analogs

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Popular Name: [4-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-chloro-2-methox [4-[(6S)-7-acetyl-3-butylsulfany…

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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)	4.50	10.57	-17.05	0	9	0	104	529.018	8	↓ MOL2 SDF SMILES Flexibase

59513904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-chloro-2-methox [4-[(6R)-7-acetyl-3-butylsulfany…

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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)	4.50	10.57	-18.69	0	9	0	104	529.018	8	↓ MOL2 SDF SMILES Flexibase

2083674

Analogs

5792581

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-3-(butylthio)-6-(4-ethylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6R)-3-(butylthio)-6-(4-ethylphe…

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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)	6.06	-2.9	-7.9	1	5	0	59	392.528	6	↓ MOL2 SDF SMILES Flexibase

2083675

Analogs

5792581

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-3-(butylthio)-6-(4-ethylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6S)-3-(butylthio)-6-(4-ethylphe…

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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)	6.06	9.12	-7.92	1	5	0	60	392.528	6	↓ MOL2 SDF SMILES Flexibase

2083688

Analogs

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.33	-3.38	-7.77	1	5	0	59	412.946	6	↓ MOL2 SDF SMILES Flexibase

2083689

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.33	-3.37	-7.74	1	5	0	59	412.946	6	↓ MOL2 SDF SMILES Flexibase

2083705

Analogs

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Popular Name: 4-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dipropylaniline 4-[3-(pentylsulfanyl)-6,7-dihydr…

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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)	7.51	12.25	-8.01	1	6	0	63	477.678	11	↓ MOL2 SDF SMILES Flexibase

2083706

Analogs

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Popular Name: 4-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dipropylaniline 4-[3-(pentylsulfanyl)-6,7-dihydr…

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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)	7.51	12.25	-8.06	1	6	0	63	477.678	11	↓ MOL2 SDF SMILES Flexibase

2083712

Analogs

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

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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)	5.40	-6.48	-9.12	2	6	0	80	459.369	5	↓ MOL2 SDF SMILES Flexibase

2083713

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.40	-6.48	-9.12	2	6	0	80	459.369	5	↓ MOL2 SDF SMILES Flexibase

2083746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(4-ethoxy-3-methoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepi (6R)-6-(4-ethoxy-3-methoxy-pheny…

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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)	4.61	-3.1	-11.6	1	7	0	78	424.526	7	↓ MOL2 SDF SMILES Flexibase

2083747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-(4-ethoxy-3-methoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepi (6S)-6-(4-ethoxy-3-methoxy-pheny…

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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)	4.61	6.99	-11.57	1	7	0	78	424.526	7	↓ MOL2 SDF SMILES Flexibase

2083776

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.53	-3.65	-8.35	1	6	0	69	408.527	7	↓ MOL2 SDF SMILES Flexibase

2083777

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.53	-3.65	-8.42	1	6	0	69	408.527	7	↓ MOL2 SDF SMILES Flexibase

2083831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-2-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl methyl ether 4-bromo-2-[3-(pentylsulfanyl)-6,…

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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	-4.29	-8.57	1	6	0	69	487.423	7	↓ MOL2 SDF SMILES Flexibase

2083832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-2-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl methyl ether 4-bromo-2-[3-(pentylsulfanyl)-6,…

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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	-4.3	-8.57	1	6	0	69	487.423	7	↓ MOL2 SDF SMILES Flexibase

2083864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(4-methoxy-3-nitro-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin (6R)-6-(4-methoxy-3-nitro-phenyl…

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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)	4.53	-2.48	-18.88	1	9	0	114	425.47	6	↓ MOL2 SDF SMILES Flexibase

2083865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-(4-methoxy-3-nitro-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin (6S)-6-(4-methoxy-3-nitro-phenyl…

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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)	4.53	7.61	-18.84	1	9	0	115	425.47	6	↓ MOL2 SDF SMILES Flexibase

2083880

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.59	-2.71	-15.73	1	8	0	105	423.498	7	↓ MOL2 SDF SMILES Flexibase

2083881

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.59	-2.71	-15.69	1	8	0	105	423.498	7	↓ MOL2 SDF SMILES Flexibase

2083914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dimethoxyphenyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(3,4-dimethoxyphenyl)-3-(penty…

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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)	5.30	-2.87	-11.63	1	7	0	78	438.553	8	↓ MOL2 SDF SMILES Flexibase

2083915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dimethoxyphenyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(3,4-dimethoxyphenyl)-3-(penty…

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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)	5.30	-2.88	-11.66	1	7	0	78	438.553	8	↓ MOL2 SDF SMILES Flexibase

2083934

Analogs

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Popular Name: (6R)-3-(butylthio)-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6R)-3-(butylthio)-6-(2,3-dimeth…

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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)	4.97	-2.79	-10.01	1	7	0	78	424.526	7	↓ MOL2 SDF SMILES Flexibase

2083935

Analogs

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Popular Name: (6S)-3-(butylthio)-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6S)-3-(butylthio)-6-(2,3-dimeth…

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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)	4.97	-3.25	-9.29	1	7	0	78	424.526	7	↓ MOL2 SDF SMILES Flexibase

2084007

Analogs

5797223
5797225

Draw Identity 99% 90% 80% 70%

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

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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)	5.33	-2.35	-8.76	1	5	0	59	402.882	4	↓ MOL2 SDF SMILES Flexibase

2084008

Analogs

5797223
5797225

Draw Identity 99% 90% 80% 70%

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

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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)	5.33	-2.1	-9.86	1	5	0	59	402.882	4	↓ MOL2 SDF SMILES Flexibase

2084030

Analogs

3640822
3640824

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Popular Name: (6R)-6-(2-bromo-4,5-dimethoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxaz (6R)-6-(2-bromo-4,5-dimethoxy-ph…

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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)	4.97	-4.28	-8.95	1	7	0	78	489.395	6	↓ MOL2 SDF SMILES Flexibase

2084031

Analogs

3640822
3640824

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-(2-bromo-4,5-dimethoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxaz (6S)-6-(2-bromo-4,5-dimethoxy-ph…

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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)	4.97	-4.28	-8.95	1	7	0	78	489.395	6	↓ MOL2 SDF SMILES Flexibase

2084375

Analogs

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Popular Name: (6R)-3-(amylthio)-6-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6R)-3-(amylthio)-6-(4-methoxyph…

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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	-3.21	-9.38	1	6	0	69	408.527	7	↓ MOL2 SDF SMILES Flexibase

2084376

Analogs

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Popular Name: (6S)-3-(amylthio)-6-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6S)-3-(amylthio)-6-(4-methoxyph…

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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	-3.2	-8.72	1	6	0	69	408.527	7	↓ MOL2 SDF SMILES Flexibase

2084392

Analogs

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

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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)	6.50	-2.74	-8.28	1	6	0	63	449.624	9	↓ MOL2 SDF SMILES Flexibase

2084393

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.50	-2.71	-8.35	1	6	0	63	449.624	9	↓ MOL2 SDF SMILES Flexibase

2084447

Analogs

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

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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	-2.49	-8.28	1	5	0	59	396.491	6	↓ MOL2 SDF SMILES Flexibase

2084448

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	-2.48	-8.27	1	5	0	59	396.491	6	↓ MOL2 SDF SMILES Flexibase

2084452

Analogs

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

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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)	6.91	-6.59	-8.46	2	6	0	80	552.292	6	↓ MOL2 SDF SMILES Flexibase

2084453

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.91	-6.59	-8.48	2	6	0	80	552.292	6	↓ MOL2 SDF SMILES Flexibase

2084458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline N,N-dimethyl-4-[3-(pentylsulfany…

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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)	5.75	-3.18	-8.87	1	6	0	63	421.57	7	↓ MOL2 SDF SMILES Flexibase

2084459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline N,N-dimethyl-4-[3-(pentylsulfany…

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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)	5.75	-3.11	-8.81	1	6	0	63	421.57	7	↓ MOL2 SDF SMILES Flexibase

2084570

Analogs

5309549
5309553

Draw Identity 99% 90% 80% 70%

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

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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)	5.15	-5.2	-10.63	2	6	0	80	394.5	6	↓ MOL2 SDF SMILES Flexibase

2084571

Analogs

5309549
5309553

Draw Identity 99% 90% 80% 70%

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

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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)	5.15	-5.19	-10.63	2	6	0	80	394.5	6	↓ MOL2 SDF SMILES Flexibase

2084574

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.40	-2.1	-8.58	1	5	0	59	430.936	6	↓ MOL2 SDF SMILES Flexibase

2084575

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.40	-1.86	-9.73	1	5	0	59	430.936	6	↓ MOL2 SDF SMILES Flexibase

2084581

Analogs

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Popular Name: 4-[(6R)-3-(amylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxy-phe 4-[(6R)-3-(amylthio)-6,7-dihydro…

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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)	5.96	6.21	-9.32	2	7	0	89	503.422	7	↓ MOL2 SDF SMILES Flexibase

2084582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6S)-3-(amylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxy-phe 4-[(6S)-3-(amylthio)-6,7-dihydro…

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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)	5.96	6.22	-9.26	2	7	0	89	503.422	7	↓ MOL2 SDF SMILES Flexibase

2084591

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.37	6.47	-10.85	2	7	0	89	438.553	8	↓ MOL2 SDF SMILES Flexibase

2084592

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.37	6.48	-10.9	2	7	0	89	438.553	8	↓ MOL2 SDF SMILES Flexibase

2084618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2,5-dimethoxyphenyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(2,5-dimethoxyphenyl)-3-(penty…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.69	-3.55	-10.36	1	7	0	78	438.553	8	↓ MOL2 SDF SMILES Flexibase

2084619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2,5-dimethoxyphenyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(2,5-dimethoxyphenyl)-3-(penty…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.69	-3.54	-10.38	1	7	0	78	438.553	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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