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)	2.52	12.08	-11.41	1	4	0	37	276.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	12.08	-48.7	0	4	-1	34	275.401	6	↓ MOL2 SDF SMILES Flexibase

36865341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[benzyl(ethyl)amino]-4-methyl-1,2,4-triazole-3-thiol 5-[benzyl(ethyl)amino]-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)	1.64	10.57	-11.69	1	4	0	37	248.355	4	↓ MOL2 SDF SMILES Flexibase

36865343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[benzyl(ethyl)amino]-4-isopropyl-1,2,4-triazole-3-thiol 5-[benzyl(ethyl)amino]-4-isoprop…

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)	2.38	11.83	-10.01	1	4	0	37	276.409	5	↓ MOL2 SDF SMILES Flexibase

36865424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[benzyl(isopropyl)amino]-4-ethyl-1,2,4-triazole-3-thiol 5-[benzyl(isopropyl)amino]-4-eth…

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)	2.32	11.3	-10.94	1	4	0	37	276.409	5	↓ MOL2 SDF SMILES Flexibase

36865425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[benzyl(isopropyl)amino]-4-propyl-1,2,4-triazole-3-thiol 5-[benzyl(isopropyl)amino]-4-pro…

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)	2.82	11.99	-10.87	1	4	0	37	290.436	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	12.26	-49.25	0	4	-1	34	289.428	6	↓ MOL2 SDF SMILES Flexibase

36865426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[benzyl(isopropyl)amino]-4-methyl-1,2,4-triazole-3-thiol 5-[benzyl(isopropyl)amino]-4-met…

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)	1.94	10.75	-12.23	1	4	0	37	262.382	4	↓ MOL2 SDF SMILES Flexibase

36865427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[benzyl(isopropyl)amino]-4-isopropyl-1,2,4-triazole-3-thiol 5-[benzyl(isopropyl)amino]-4-iso…

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)	2.68	11.66	-10.14	1	4	0	37	290.436	5	↓ MOL2 SDF SMILES Flexibase

36865595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[(3-fluorophenyl)methyl-methyl-amino]-1,2,4-triazole-3-thiol 4-ethyl-5-[(3-fluorophenyl)methy…

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)	1.78	10.59	-12.69	1	4	0	37	266.345	4	↓ MOL2 SDF SMILES Flexibase

36865596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-fluorophenyl)methyl-methyl-amino]-4-propyl-1,2,4-triazole-3-thiol 5-[(3-fluorophenyl)methyl-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)	2.29	11.35	-12.47	1	4	0	37	280.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	11.4	-45.38	0	4	-1	34	279.364	5	↓ MOL2 SDF SMILES Flexibase

36865597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-fluorophenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(3-fluorophenyl)methyl-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)	1.41	9.82	-12.84	1	4	0	37	252.318	3	↓ MOL2 SDF SMILES Flexibase

36865599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-fluorophenyl)methyl-methyl-amino]-4-isopropyl-1,2,4-triazole-3-thiol 5-[(3-fluorophenyl)methyl-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)	2.15	10.77	-11.57	1	4	0	37	280.372	4	↓ MOL2 SDF SMILES Flexibase

36865602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[methyl(p-tolylmethyl)amino]-1,2,4-triazole-3-thiol 4-ethyl-5-[methyl(p-tolylmethyl)…

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)	2.09	11.2	-12.42	1	4	0	37	262.382	4	↓ MOL2 SDF SMILES Flexibase

36865603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[methyl(p-tolylmethyl)amino]-4-propyl-1,2,4-triazole-3-thiol 5-[methyl(p-tolylmethyl)amino]-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)	2.59	11.96	-12.17	1	4	0	37	276.409	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	12.01	-48.44	0	4	-1	34	275.401	5	↓ MOL2 SDF SMILES Flexibase

36865604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[methyl(p-tolylmethyl)amino]-1,2,4-triazole-3-thiol 4-methyl-5-[methyl(p-tolylmethyl…

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)	1.72	10.32	-12.54	1	4	0	37	248.355	3	↓ MOL2 SDF SMILES Flexibase

36865606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-5-[methyl(p-tolylmethyl)amino]-1,2,4-triazole-3-thiol 4-isopropyl-5-[methyl(p-tolylmet…

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)	2.46	11.37	-11.28	1	4	0	37	276.409	4	↓ MOL2 SDF SMILES Flexibase

42435853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[methyl(m-tolylmethyl)amino]-1,2,4-triazole-3-thiol 4-ethyl-5-[methyl(m-tolylmethyl)…

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)	2.07	11.19	-12.35	1	4	0	37	262.382	4	↓ MOL2 SDF SMILES Flexibase

42435854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[methyl(m-tolylmethyl)amino]-1,2,4-triazole-3-thiol 4-methyl-5-[methyl(m-tolylmethyl…

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)	1.69	10.31	-12.46	1	4	0	37	248.355	3	↓ MOL2 SDF SMILES Flexibase

42436082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[methyl(o-tolylmethyl)amino]-1,2,4-triazole-3-thiol 4-ethyl-5-[methyl(o-tolylmethyl)…

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)	2.04	11.37	-12.3	1	4	0	37	262.382	4	↓ MOL2 SDF SMILES Flexibase

42436083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[methyl(o-tolylmethyl)amino]-1,2,4-triazole-3-thiol 4-methyl-5-[methyl(o-tolylmethyl…

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)	1.67	10.48	-12.11	1	4	0	37	248.355	3	↓ MOL2 SDF SMILES Flexibase

42436839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[(2-fluorophenyl)methyl-methyl-amino]-1,2,4-triazole-3-thiol 4-ethyl-5-[(2-fluorophenyl)methy…

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)	1.76	10.32	-10.43	1	4	0	37	266.345	4	↓ MOL2 SDF SMILES Flexibase

42436840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-fluorophenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(2-fluorophenyl)methyl-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)	1.38	9.62	-10.63	1	4	0	37	252.318	3	↓ MOL2 SDF SMILES Flexibase

42437075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[(4-fluorophenyl)methyl-methyl-amino]-1,2,4-triazole-3-thiol 4-ethyl-5-[(4-fluorophenyl)methy…

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)	1.81	10.58	-14.37	1	4	0	37	266.345	4	↓ MOL2 SDF SMILES Flexibase

42437076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-fluorophenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(4-fluorophenyl)methyl-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)	1.43	9.82	-14.62	1	4	0	37	252.318	3	↓ MOL2 SDF SMILES Flexibase

42437319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-chlorophenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(3-chlorophenyl)methyl-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)	1.92	10.26	-12.24	1	4	0	37	268.773	3	↓ MOL2 SDF SMILES Flexibase

42437320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-chlorophenyl)methyl-methyl-amino]-4-ethyl-1,2,4-triazole-3-thiol 5-[(3-chlorophenyl)methyl-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)	2.30	11.04	-12.2	1	4	0	37	282.8	4	↓ MOL2 SDF SMILES Flexibase

42437573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-chlorophenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(2-chlorophenyl)methyl-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)	1.90	9.91	-10.46	1	4	0	37	268.773	3	↓ MOL2 SDF SMILES Flexibase

42437574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-chlorophenyl)methyl-methyl-amino]-4-ethyl-1,2,4-triazole-3-thiol 5-[(2-chlorophenyl)methyl-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)	2.27	10.71	-10.4	1	4	0	37	282.8	4	↓ MOL2 SDF SMILES Flexibase

42439304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-chlorophenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(4-chlorophenyl)methyl-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)	1.95	10.27	-13.79	1	4	0	37	268.773	3	↓ MOL2 SDF SMILES Flexibase

42439306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-chlorophenyl)methyl-methyl-amino]-4-ethyl-1,2,4-triazole-3-thiol 5-[(4-chlorophenyl)methyl-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)	2.32	11.04	-13.5	1	4	0	37	282.8	4	↓ MOL2 SDF SMILES Flexibase

42440054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-bromophenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(4-bromophenyl)methyl-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)	2.08	10.38	-13.7	1	4	0	37	313.224	3	↓ MOL2 SDF SMILES Flexibase

42440056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-bromophenyl)methyl-methyl-amino]-4-ethyl-1,2,4-triazole-3-thiol 5-[(4-bromophenyl)methyl-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)	2.45	11.14	-13.49	1	4	0	37	327.251	4	↓ MOL2 SDF SMILES Flexibase

42440638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-bromophenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(3-bromophenyl)methyl-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)	2.05	10.37	-12.24	1	4	0	37	313.224	3	↓ MOL2 SDF SMILES Flexibase

42440640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-bromophenyl)methyl-methyl-amino]-4-ethyl-1,2,4-triazole-3-thiol 5-[(3-bromophenyl)methyl-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)	2.43	11.14	-12.07	1	4	0	37	327.251	4	↓ MOL2 SDF SMILES Flexibase

42441187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-bromophenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(2-bromophenyl)methyl-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)	2.03	9.96	-10.36	1	4	0	37	313.224	3	↓ MOL2 SDF SMILES Flexibase

42441189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-bromophenyl)methyl-methyl-amino]-4-ethyl-1,2,4-triazole-3-thiol 5-[(2-bromophenyl)methyl-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)	2.40	10.79	-10.35	1	4	0	37	327.251	4	↓ MOL2 SDF SMILES Flexibase

42442140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-methoxyphenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(4-methoxyphenyl)methyl-methy…

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)	1.32	9.05	-14.96	1	5	0	46	264.354	4	↓ MOL2 SDF SMILES Flexibase

42442142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-methoxyphenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(3-methoxyphenyl)methyl-methy…

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)	1.30	9.05	-13.01	1	5	0	46	264.354	4	↓ MOL2 SDF SMILES Flexibase

42442144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-methoxyphenyl)methyl-methyl-amino]-4-methyl-1,2,4-triazole-3-thiol 5-[(2-methoxyphenyl)methyl-methy…

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)	1.28	9.24	-11.42	1	5	0	46	264.354	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 114449
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 = 114449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114449&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": "114449"        

    });
</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