ZINC 12

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)	2.29	5.48	-45.59	0	5	-1	69	335.449	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	5.33	-13.19	1	5	0	66	336.457	3	↓ MOL2 SDF SMILES Flexibase

52916068

Analogs

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Popular Name: N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]methanesulfonamide N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8…

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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)	2.29	5.48	-44.67	0	5	-1	69	335.449	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	5.33	-12.09	1	5	0	66	336.457	3	↓ MOL2 SDF SMILES Flexibase

52916070

Analogs

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Popular Name: N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]methanesulfonamide N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8…

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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)	2.29	5.39	-41.74	0	5	-1	69	335.449	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	5.28	-15.24	1	5	0	66	336.457	3	↓ MOL2 SDF SMILES Flexibase

52916071

Analogs

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Popular Name: N-[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]methanesulfonamide N-[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8…

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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)	2.29	5.42	-46.09	0	5	-1	69	335.449	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	5.34	-13.59	1	5	0	66	336.457	3	↓ MOL2 SDF SMILES Flexibase

52920899

Analogs

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Popular Name: 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	1.60	6.22	-17.8	1	6	0	90	375.494	5	↓ MOL2 SDF SMILES Flexibase

52920901

Analogs

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Popular Name: 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	1.60	6.22	-16.7	1	6	0	90	375.494	5	↓ MOL2 SDF SMILES Flexibase

52920903

Analogs

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Popular Name: 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	1.60	6.13	-18.8	1	6	0	90	375.494	5	↓ MOL2 SDF SMILES Flexibase

52920905

Analogs

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Popular Name: 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	1.60	6.15	-18.68	1	6	0	90	375.494	5	↓ MOL2 SDF SMILES Flexibase

52921914

Analogs

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Popular Name: 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxy-N-methyl-benzenesulfonam 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	2.13	4.74	-17.13	1	6	0	76	366.483	4	↓ MOL2 SDF SMILES Flexibase

52921916

Analogs

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Popular Name: 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxy-N-methyl-benzenesulfonam 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	2.13	4.74	-15.85	1	6	0	76	366.483	4	↓ MOL2 SDF SMILES Flexibase

52921918

Analogs

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Popular Name: 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxy-N-methyl-benzenesulfonam 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	2.13	4.63	-18.17	1	6	0	76	366.483	4	↓ MOL2 SDF SMILES Flexibase

52921919

Analogs

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Popular Name: 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxy-N-methyl-benzenesulfonam 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	2.13	4.68	-18.56	1	6	0	76	366.483	4	↓ MOL2 SDF SMILES Flexibase

52922215

Analogs

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Popular Name: 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-methyl-benzenesulfonamide 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	2.15	4.88	-12.83	1	5	0	66	336.457	3	↓ MOL2 SDF SMILES Flexibase

52922218

Analogs

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Popular Name: 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-methyl-benzenesulfonamide 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	2.15	4.89	-11.86	1	5	0	66	336.457	3	↓ MOL2 SDF SMILES Flexibase

52922220

Analogs

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Popular Name: 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-methyl-benzenesulfonamide 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	2.15	4.78	-13.05	1	5	0	66	336.457	3	↓ MOL2 SDF SMILES Flexibase

52922222

Analogs

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Popular Name: 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-methyl-benzenesulfonamide 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	2.15	4.82	-12.11	1	5	0	66	336.457	3	↓ MOL2 SDF SMILES Flexibase

53362235

Analogs

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Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-bromo-5-fluoro-phenyl)methanone [(4aR,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	3.98	9.39	-5.29	0	2	0	20	340.236	1	↓ MOL2 SDF SMILES Flexibase

53362236

Analogs

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Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-bromo-5-fluoro-phenyl)methanone [(4aS,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	3.98	9.38	-4.33	0	2	0	20	340.236	1	↓ MOL2 SDF SMILES Flexibase

53362237

Analogs

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Popular Name: [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-bromo-5-fluoro-phenyl)methanone [(4aR,8aR)-3,4,4a,5,6,7,8,8a-oct…

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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)	3.98	9.3	-5.91	0	2	0	20	340.236	1	↓ MOL2 SDF SMILES Flexibase

53362238

Analogs

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Popular Name: [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-bromo-5-fluoro-phenyl)methanone [(4aS,8aR)-3,4,4a,5,6,7,8,8a-oct…

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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)	3.98	9.33	-5.47	0	2	0	20	340.236	1	↓ MOL2 SDF SMILES Flexibase

53662339

Analogs

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Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-aminoethyl)phenyl]methanone [(4aR,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	2.04	7.52	-49.55	3	3	1	48	287.427	3	↓ MOL2 SDF SMILES Flexibase

53662342

Analogs

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Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-aminoethyl)phenyl]methanone [(4aS,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	2.04	7.52	-48.96	3	3	1	48	287.427	3	↓ MOL2 SDF SMILES Flexibase

53662343

Analogs

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Popular Name: [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-aminoethyl)phenyl]methanone [(4aR,8aR)-3,4,4a,5,6,7,8,8a-oct…

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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)	2.04	7.42	-51.05	3	3	1	48	287.427	3	↓ MOL2 SDF SMILES Flexibase

53662344

Analogs

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Popular Name: [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-aminoethyl)phenyl]methanone [(4aS,8aR)-3,4,4a,5,6,7,8,8a-oct…

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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)	2.04	7.45	-48.02	3	3	1	48	287.427	3	↓ MOL2 SDF SMILES Flexibase

56825244

Analogs

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Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone [(4aR,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	1.92	7.3	-20.28	0	3	0	37	305.443	2	↓ MOL2 SDF SMILES Flexibase

56825245

Analogs

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Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone [(4aR,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	1.92	7.3	-15.4	0	3	0	37	305.443	2	↓ MOL2 SDF SMILES Flexibase

56825246

Analogs

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Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone [(4aS,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	1.92	7.3	-18.81	0	3	0	37	305.443	2	↓ MOL2 SDF SMILES Flexibase

56825247

Analogs

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Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone [(4aS,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	1.92	7.3	-14.41	0	3	0	37	305.443	2	↓ MOL2 SDF SMILES Flexibase

58339793

Analogs

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Popular Name: 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-isopropyl-benzenesulfonamide 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	2.82	6.37	-12.33	1	5	0	66	364.511	4	↓ MOL2 SDF SMILES Flexibase

58339795

Analogs

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Popular Name: 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-isopropyl-benzenesulfonamide 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	2.82	6.37	-11.34	1	5	0	66	364.511	4	↓ MOL2 SDF SMILES Flexibase

58339799

Analogs

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Popular Name: 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-isopropyl-benzenesulfonamide 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	2.82	6.27	-12.45	1	5	0	66	364.511	4	↓ MOL2 SDF SMILES Flexibase

58339802

Analogs

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Popular Name: 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-isopropyl-benzenesulfonamide 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	2.82	6.31	-11.48	1	5	0	66	364.511	4	↓ MOL2 SDF SMILES Flexibase

58339809

Analogs

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Popular Name: 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-isopropyl-benzenesulfonamide 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	2.80	6.3	-14.08	1	5	0	66	364.511	4	↓ MOL2 SDF SMILES Flexibase

58339811

Analogs

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Popular Name: 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-isopropyl-benzenesulfonamide 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	2.80	6.3	-12.79	1	5	0	66	364.511	4	↓ MOL2 SDF SMILES Flexibase

58339812

Analogs

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Popular Name: 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-isopropyl-benzenesulfonamide 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	2.80	6.2	-15.1	1	5	0	66	364.511	4	↓ MOL2 SDF SMILES Flexibase

58339814

Analogs

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Popular Name: 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-isopropyl-benzenesulfonamide 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	2.80	6.22	-15.7	1	5	0	66	364.511	4	↓ MOL2 SDF SMILES Flexibase

58339853

Analogs

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Popular Name: 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-tert-butyl-benzenesulfonamide 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	3.33	6.6	-10.93	1	5	0	66	378.538	4	↓ MOL2 SDF SMILES Flexibase

58339855

Analogs

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Popular Name: 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-tert-butyl-benzenesulfonamide 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	3.33	6.62	-10.16	1	5	0	66	378.538	4	↓ MOL2 SDF SMILES Flexibase

58339857

Analogs

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Popular Name: 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-tert-butyl-benzenesulfonamide 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	3.33	6.55	-12.12	1	5	0	66	378.538	4	↓ MOL2 SDF SMILES Flexibase

58339859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-tert-butyl-benzenesulfonamide 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	3.33	6.58	-11.72	1	5	0	66	378.538	4	↓ MOL2 SDF SMILES Flexibase

13674577

Analogs

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Popular Name: N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-methyl-propanamide N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8…

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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)	3.38	9	-11.26	1	4	0	49	328.456	3	↓ MOL2 SDF SMILES Flexibase

13674595

Analogs

37811170
37811171
37811172
37811173
44720199

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-hexyl-benzamide 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	4.72	10.88	-13.32	1	4	0	49	370.537	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 32718
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 = 32718 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=32718&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": "32718"        

    });
</script>

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