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)	2.77	8.37	-12.61	1	8	0	88	466.007	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	10.59	-57.47	2	8	1	89	467.015	11	↓ MOL2 SDF SMILES Flexibase

35370373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-(4-fluorophenyl)ac N-[2-[4-[3-[(4-chlorophenyl)meth…

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)	4.27	9.69	-14.89	1	6	0	61	474.005	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	11.92	-60.88	2	6	1	63	475.013	8	↓ MOL2 SDF SMILES Flexibase

35370374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-(4-fluorophenyl) [(2R)-4-[3-[(4-chlorophenyl)meth…

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)	4.25	11.76	-9.9	0	5	0	49	430.936	4	↓ MOL2 SDF SMILES Flexibase

35370375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-(4-fluorophenyl) [(2S)-4-[3-[(4-chlorophenyl)meth…

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)	4.25	11.42	-10.06	0	5	0	49	430.936	4	↓ MOL2 SDF SMILES Flexibase

35370376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chlorophenyl)-[(2R)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl] (2-chlorophenyl)-[(2R)-4-[3-[(4-…

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)	4.72	12.22	-11.3	0	5	0	49	447.391	4	↓ MOL2 SDF SMILES Flexibase

35370377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chlorophenyl)-[(2S)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl] (2-chlorophenyl)-[(2S)-4-[3-[(4-…

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)	4.72	11.85	-12.02	0	5	0	49	447.391	4	↓ MOL2 SDF SMILES Flexibase

35370378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-2-phenyl-ethan 1-[(2R)-4-[3-[(4-chlorophenyl)me…

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)	4.65	12.72	-12.22	0	5	0	49	426.973	5	↓ MOL2 SDF SMILES Flexibase

35370379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-2-phenyl-ethan 1-[(2S)-4-[3-[(4-chlorophenyl)me…

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)	4.65	12.46	-11.54	0	5	0	49	426.973	5	↓ MOL2 SDF SMILES Flexibase

35370380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-cyclopropyl-meth [(2R)-4-[3-[(4-chlorophenyl)meth…

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)	3.72	10.47	-10.46	0	5	0	49	376.913	4	↓ MOL2 SDF SMILES Flexibase

35370381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-cyclopropyl-meth [(2S)-4-[3-[(4-chlorophenyl)meth…

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)	3.72	10.21	-9.69	0	5	0	49	376.913	4	↓ MOL2 SDF SMILES Flexibase

35370382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2R)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-3,5,5-tri (3S)-1-[(2R)-4-[3-[(4-chlorophen…

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)	5.84	13.28	-9.69	0	5	0	49	449.064	7	↓ MOL2 SDF SMILES Flexibase

35370386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-3-methyl-butan 1-[(2R)-4-[3-[(4-chlorophenyl)me…

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)	4.50	11.11	-10.04	0	5	0	49	392.956	5	↓ MOL2 SDF SMILES Flexibase

35370388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-3-methyl-butan 1-[(2S)-4-[3-[(4-chlorophenyl)me…

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)	4.50	10.85	-9.29	0	5	0	49	392.956	5	↓ MOL2 SDF SMILES Flexibase

35370391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.32	11.26	-10.18	0	7	0	76	436.965	8	↓ MOL2 SDF SMILES Flexibase

35370392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.32	11.48	-10.76	0	7	0	76	436.965	8	↓ MOL2 SDF SMILES Flexibase

35370394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-[(2R)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-3-phenyl-p (E)-1-[(2R)-4-[3-[(4-chloropheny…

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)	5.20	13.21	-11.14	0	5	0	49	438.984	5	↓ MOL2 SDF SMILES Flexibase

35370395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-[(2S)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-3-phenyl-p (E)-1-[(2S)-4-[3-[(4-chloropheny…

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)	5.20	12.96	-10.6	0	5	0	49	438.984	5	↓ MOL2 SDF SMILES Flexibase

35370399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-one 1-[4-[3-[(4-fluorophenyl)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)	3.95	10	-12.4	0	5	0	49	362.474	6	↓ MOL2 SDF SMILES Flexibase

35370401

Analogs

35768269
35768282

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone (4-fluorophenyl)-[4-[3-[(4-fluor…

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)	3.41	10.51	-11.02	0	5	0	49	400.454	4	↓ MOL2 SDF SMILES Flexibase

35370402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone [4-[3-[(4-fluorophenyl)methyl]-1…

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)	3.20	11.15	-13.8	0	8	0	95	427.461	5	↓ MOL2 SDF SMILES Flexibase

35370404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethyl-butan-1-one 1-[4-[3-[(4-fluorophenyl)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)	3.98	10.34	-10.98	0	5	0	49	376.501	5	↓ MOL2 SDF SMILES Flexibase

35370405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone 1-[4-[3-[(4-fluorophenyl)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)	3.86	10.73	-15.99	0	6	0	59	426.517	6	↓ MOL2 SDF SMILES Flexibase

35370406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone (2-fluorophenyl)-[4-[3-[(4-fluor…

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)	3.36	10.53	-14.62	0	5	0	49	400.454	4	↓ MOL2 SDF SMILES Flexibase

35370407

Analogs

35768282

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-naphthyl)methanone [4-[3-[(4-fluorophenyl)methyl]-1…

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)	4.43	12.66	-12.08	0	5	0	49	432.524	4	↓ MOL2 SDF SMILES Flexibase

35370408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopentyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone cyclopentyl-[4-[3-[(4-fluorophen…

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)	3.79	10.26	-11.3	0	5	0	49	374.485	4	↓ MOL2 SDF SMILES Flexibase

35370409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenyl-ethano (2S)-2-chloro-1-[4-[3-[(4-fluoro…

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	11.83	-12.16	0	5	0	49	430.936	5	↓ MOL2 SDF SMILES Flexibase

35370412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenyl-ethano (2R)-2-chloro-1-[4-[3-[(4-fluoro…

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	11.83	-12.51	0	5	0	49	430.936	5	↓ MOL2 SDF SMILES Flexibase

35370413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone 1,3-benzodioxol-5-yl-[4-[3-[(4-f…

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)	3.13	9.1	-13.85	0	7	0	68	426.473	4	↓ MOL2 SDF SMILES Flexibase

35370414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclobutyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone cyclobutyl-[4-[3-[(4-fluoropheny…

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)	3.05	9.69	-12.17	0	5	0	49	360.458	4	↓ MOL2 SDF SMILES Flexibase

35370425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenoxy-acetamide N-[2-[4-[3-[(4-fluorophenyl)meth…

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)	3.47	9.08	-17.21	1	7	0	71	455.559	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	11.29	-62.71	2	7	1	72	456.567	9	↓ MOL2 SDF SMILES Flexibase

35370453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropyl-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]metha cyclopropyl-[(2R)-4-[3-[(4-fluor…

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)	3.20	10.02	-10.97	0	5	0	49	360.458	4	↓ MOL2 SDF SMILES Flexibase

35370455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropyl-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]metha cyclopropyl-[(2S)-4-[3-[(4-fluor…

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)	3.20	9.76	-10.26	0	5	0	49	360.458	4	↓ MOL2 SDF SMILES Flexibase

35370458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-2,2-d 3-chloro-1-[(2R)-4-[3-[(4-fluoro…

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)	4.10	10.3	-10.21	0	5	0	49	410.946	5	↓ MOL2 SDF SMILES Flexibase

35370460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-2,2-d 3-chloro-1-[(2S)-4-[3-[(4-fluoro…

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)	4.10	10.12	-9.01	0	5	0	49	410.946	5	↓ MOL2 SDF SMILES Flexibase

35370463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-2-(4-methoxyph 1-[(2R)-4-[3-[(4-fluorophenyl)me…

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	11.57	-14.63	0	6	0	59	440.544	6	↓ MOL2 SDF SMILES Flexibase

35370465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-2-(4-methoxyph 1-[(2S)-4-[3-[(4-fluorophenyl)me…

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	11.31	-13.89	0	6	0	59	440.544	6	↓ MOL2 SDF SMILES Flexibase

35370468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl] (2-fluorophenyl)-[(2R)-4-[3-[(4-…

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)	3.69	11.35	-13.48	0	5	0	49	414.481	4	↓ MOL2 SDF SMILES Flexibase

35370471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl] (2-fluorophenyl)-[(2S)-4-[3-[(4-…

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)	3.69	10.95	-14.72	0	5	0	49	414.481	4	↓ MOL2 SDF SMILES Flexibase

35370474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-tert-butylphenyl)-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1 (4-tert-butylphenyl)-[(2R)-4-[3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.28	13.56	-10.1	0	5	0	49	452.599	5	↓ MOL2 SDF SMILES Flexibase

35370477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-tert-butylphenyl)-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1 (4-tert-butylphenyl)-[(2S)-4-[3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.28	13.22	-10.31	0	5	0	49	452.599	5	↓ MOL2 SDF SMILES Flexibase

35370478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromophenyl)-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]m (3-bromophenyl)-[(2R)-4-[3-[(4-f…

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)	4.36	11.85	-9.68	0	5	0	49	475.387	4	↓ MOL2 SDF SMILES Flexibase

35370479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromophenyl)-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]m (3-bromophenyl)-[(2S)-4-[3-[(4-f…

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)	4.36	11.51	-12.01	0	5	0	49	475.387	4	↓ MOL2 SDF SMILES Flexibase

35370481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromophenyl)-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]m (4-bromophenyl)-[(2R)-4-[3-[(4-f…

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	11.86	-10.06	0	5	0	49	475.387	4	↓ MOL2 SDF SMILES Flexibase

35370483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromophenyl)-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]m (4-bromophenyl)-[(2S)-4-[3-[(4-f…

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	11.52	-10.2	0	5	0	49	475.387	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3056
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 = 3056 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3056&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": "3056"        

    });
</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