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ZINC Item

Suppliers, Protomers, & Similar Substances

5563305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A31209530-001-01-4 BRD-A31209530-001-01-4

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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)	3.54	7.99	-10.81	2	5	0	71	338.864	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	7.64	-45.11	1	5	-1	69	337.856	6	↓ MOL2 SDF SMILES Flexibase

5563308

Analogs

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Popular Name: BRD-A31209530-001-01-4 BRD-A31209530-001-01-4

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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)	3.54	7.97	-10.53	2	5	0	71	338.864	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	7.63	-44.43	1	5	-1	69	337.856	6	↓ MOL2 SDF SMILES Flexibase

32955693

Analogs

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Popular Name: N-methyl-2-[[2-(4H-1,2,4-triazol-3-ylsulfanyl)acetyl]amino]benzamide N-methyl-2-[[2-(4H-1,2,4-triazol…

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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)	0.26	3.52	-18.5	3	7	0	100	291.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	3.37	-48.91	2	7	-1	98	290.328	5	↓ MOL2 SDF SMILES Flexibase

11807644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-ethoxy-2-nitro-phenyl)-2-[(5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide N-(4-ethoxy-2-nitro-phenyl)-2-[(…

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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)	2.60	7.34	-16.42	2	9	0	126	365.415	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	7.2	-42.42	1	9	-1	124	364.407	9	↓ MOL2 SDF SMILES Flexibase

11807949

Analogs

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Popular Name: N-(2-nitrophenyl)-2-[(5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide N-(2-nitrophenyl)-2-[(5-propyl-4…

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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)	2.55	7.93	-10.01	2	8	0	116	335.389	7	↓ MOL2 SDF SMILES Flexibase

11807952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-nitrophenyl)-2-[(5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide N-(2-nitrophenyl)-2-[(5-propyl-4…

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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)	2.55	8	-10.25	2	8	0	116	335.389	7	↓ MOL2 SDF SMILES Flexibase

11808307

Analogs

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Popular Name: N-(4-methoxy-2-nitro-phenyl)-2-[(5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide N-(4-methoxy-2-nitro-phenyl)-2-[…

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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)	2.58	7.03	-15.01	2	9	0	126	365.415	8	↓ MOL2 SDF SMILES Flexibase

11808308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxy-2-nitro-phenyl)-2-[(5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide N-(4-methoxy-2-nitro-phenyl)-2-[…

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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)	2.58	7.13	-15.67	2	9	0	126	365.415	8	↓ MOL2 SDF SMILES Flexibase

11808384

Analogs

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Popular Name: N-(2-ethoxyphenyl)-2-[(5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide N-(2-ethoxyphenyl)-2-[(5-propyl-…

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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)	3.02	7.29	-8.91	2	6	0	80	334.445	8	↓ MOL2 SDF SMILES Flexibase

11808386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethoxyphenyl)-2-[(5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide N-(2-ethoxyphenyl)-2-[(5-propyl-…

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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)	3.02	7.28	-8.92	2	6	0	80	334.445	8	↓ MOL2 SDF SMILES Flexibase

22748704

Analogs

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Popular Name: (2R)-2-[(5-tert-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide (2R)-2-[(5-tert-butyl-4H-1,2,4-t…

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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)	4.11	8.53	-17.26	2	5	0	71	332.473	5	↓ MOL2 SDF SMILES Flexibase

22748708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-tert-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide (2S)-2-[(5-tert-butyl-4H-1,2,4-t…

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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)	4.11	8.6	-17.56	2	5	0	71	332.473	5	↓ MOL2 SDF SMILES Flexibase

22748717

Analogs

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Popular Name: (2R)-2-[(5-tert-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide (2R)-2-[(5-tert-butyl-4H-1,2,4-t…

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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)	1.96	1.9	-27	4	8	0	131	383.499	6	↓ MOL2 SDF SMILES Flexibase

22748721

Analogs

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Popular Name: (2S)-2-[(5-tert-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide (2S)-2-[(5-tert-butyl-4H-1,2,4-t…

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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)	1.96	1.92	-26.89	4	8	0	131	383.499	6	↓ MOL2 SDF SMILES Flexibase

22748725

Analogs

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Popular Name: (2R)-2-[(5-tert-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-isopropylphenyl)propanamide (2R)-2-[(5-tert-butyl-4H-1,2,4-t…

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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)	4.28	9.27	-8.88	2	5	0	71	346.5	6	↓ MOL2 SDF SMILES Flexibase

22748729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-tert-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-isopropylphenyl)propanamide (2S)-2-[(5-tert-butyl-4H-1,2,4-t…

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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)	4.28	9.29	-8.76	2	5	0	71	346.5	6	↓ MOL2 SDF SMILES Flexibase

22748745

Analogs

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Popular Name: (2R)-2-[(5-tert-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanam (2R)-2-[(5-tert-butyl-4H-1,2,4-t…

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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)	4.79	8.83	-12.8	2	5	0	71	406.861	6	↓ MOL2 SDF SMILES Flexibase

22748749

Analogs

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Popular Name: (2S)-2-[(5-tert-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanam (2S)-2-[(5-tert-butyl-4H-1,2,4-t…

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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)	4.79	8.85	-13.33	2	5	0	71	406.861	6	↓ MOL2 SDF SMILES Flexibase

22748797

Analogs

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Popular Name: 2-[(5-tert-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-isopropylphenyl)acetamide 2-[(5-tert-butyl-4H-1,2,4-triazo…

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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)	4.41	8.32	-18.98	2	5	0	71	332.473	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	8.17	-46.21	1	5	-1	69	331.465	6	↓ MOL2 SDF SMILES Flexibase

13684637

Analogs

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Popular Name: N-(2-bromo-4-nitro-phenyl)-2-[(5-isopropyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide N-(2-bromo-4-nitro-phenyl)-2-[(5…

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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)	2.95	7.28	-10.45	2	8	0	116	400.258	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	7.08	-40.28	1	8	-1	115	399.25	6	↓ MOL2 SDF SMILES Flexibase

2783961

Analogs

6701813
26154207
26154257
39751553

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-(m-tolyl)acetamide 2-[(3-methyl-1H-1,2,4-triazol-5-…

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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)	1.63	5.35	-18.78	2	5	0	71	262.338	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	5.2	-45.13	1	5	-1	69	261.33	4	↓ MOL2 SDF SMILES Flexibase

14245323

Analogs

14245324

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(4H-1,2,4-triazol-3-ylsulfanyl)propanamide (2R)-N-[4-(difluoromethylsulfany…

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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)	2.47	6.99	-12.07	2	5	0	71	330.385	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	6.63	-43.27	1	5	-1	69	329.377	6	↓ MOL2 SDF SMILES Flexibase

14245324

Analogs

14245323

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(4H-1,2,4-triazol-3-ylsulfanyl)propanamide (2S)-N-[4-(difluoromethylsulfany…

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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)	2.47	7	-12.31	2	5	0	71	330.385	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	6.64	-43.84	1	5	-1	69	329.377	6	↓ MOL2 SDF SMILES Flexibase

14247528

Analogs

14247530

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[4-(isopropylsulfamoyl)phenyl]-2-[(5-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide (2R)-N-[4-(isopropylsulfamoyl)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)	2.36	4.22	-14.85	3	8	0	117	411.553	8	↓ MOL2 SDF SMILES Flexibase

14247530

Analogs

14247528

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[4-(isopropylsulfamoyl)phenyl]-2-[(5-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide (2S)-N-[4-(isopropylsulfamoyl)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)	2.36	4.22	-15.03	3	8	0	117	411.553	8	↓ MOL2 SDF SMILES Flexibase

14803048

Analogs

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Popular Name: N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide N-[4-(difluoromethylsulfanyl)phe…

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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)	2.19	6.03	-13.32	2	5	0	71	330.385	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	5.83	-45.55	1	5	-1	69	329.377	6	↓ MOL2 SDF SMILES Flexibase

14803074

Analogs

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Popular Name: (2R)-N-[5-(dimethylsulfamoyl)-2-methyl-phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanami (2R)-N-[5-(dimethylsulfamoyl)-2-…

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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)	1.25	4.44	-18.89	2	8	0	108	383.499	6	↓ MOL2 SDF SMILES Flexibase

14803077

Analogs

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Popular Name: (2S)-N-[5-(dimethylsulfamoyl)-2-methyl-phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanami (2S)-N-[5-(dimethylsulfamoyl)-2-…

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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)	1.25	4.45	-18.8	2	8	0	108	383.499	6	↓ MOL2 SDF SMILES Flexibase

14803125

Analogs

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Popular Name: (2S)-N-[5-(dimethylsulfamoyl)-2-methyl-phenyl]-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamid (2S)-N-[5-(dimethylsulfamoyl)-2-…

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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)	1.83	5.01	-16.71	2	8	0	108	397.526	7	↓ MOL2 SDF SMILES Flexibase

14803127

Analogs

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Popular Name: (2R)-N-[5-(dimethylsulfamoyl)-2-methyl-phenyl]-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamid (2R)-N-[5-(dimethylsulfamoyl)-2-…

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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)	1.83	5.01	-16.91	2	8	0	108	397.526	7	↓ MOL2 SDF SMILES Flexibase

48791366

Analogs

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Popular Name: N-(3-fluoro-4-methoxy-phenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(3-fluoro-4-methoxy-phenyl)-2-…

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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)	1.26	4.23	-11.95	2	6	0	80	282.3	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	4.03	-41	1	6	-1	78	281.292	5	↓ MOL2 SDF SMILES Flexibase

48791433

Analogs

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Popular Name: N-(4-isopropoxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(4-isopropoxyphenyl)-2-(4H-1,2…

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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)	1.91	5.71	-11.56	2	6	0	80	292.364	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.56	-42.27	1	6	-1	78	291.356	6	↓ MOL2 SDF SMILES Flexibase

48791616

Analogs

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Popular Name: N-(4-chloro-3-fluoro-phenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(4-chloro-3-fluoro-phenyl)-2-(…

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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)	1.88	5.43	-10.3	2	5	0	71	286.719	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.23	-38.66	1	5	-1	69	285.711	4	↓ MOL2 SDF SMILES Flexibase

48791749

Analogs

6580178

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Popular Name: N-[3-(cyanomethoxy)phenyl]-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-[3-(cyanomethoxy)phenyl]-2-(4H…

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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)	0.93	4.86	-15.76	2	7	0	104	289.32	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	4.66	-46.64	1	7	-1	102	288.312	6	↓ MOL2 SDF SMILES Flexibase

48792689

Analogs

6350235

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Popular Name: N-[3-chloro-2-(dimethylamino)phenyl]-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-[3-chloro-2-(dimethylamino)phe…

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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)	1.80	6.84	-8.88	2	6	0	74	311.798	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	6.64	-39.18	1	6	-1	72	310.79	5	↓ MOL2 SDF SMILES Flexibase

48794375

Analogs

5737404

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-bromo-2-methyl-phenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(5-bromo-2-methyl-phenyl)-2-(4…

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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)	2.30	6.37	-11.27	2	5	0	71	327.207	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	6.18	-41.9	1	5	-1	69	326.199	4	↓ MOL2 SDF SMILES Flexibase

48795394

Analogs

5737288

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Popular Name: N-(2-ethoxy-4-fluoro-phenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(2-ethoxy-4-fluoro-phenyl)-2-(…

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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)	1.64	5.29	-9.04	2	6	0	80	296.327	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	5.09	-39.64	1	6	-1	78	295.319	6	↓ MOL2 SDF SMILES Flexibase

48795983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-ethoxy-phenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(3-chloro-4-ethoxy-phenyl)-2-(…

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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	5.64	-10.83	2	6	0	80	312.782	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	5.44	-40.35	1	6	-1	78	311.774	6	↓ MOL2 SDF SMILES Flexibase

48940638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-chloro-4-(dimethylamino)phenyl]-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-[3-chloro-4-(dimethylamino)phe…

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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)	1.82	6.47	-9.79	2	6	0	74	311.798	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.27	-39.63	1	6	-1	72	310.79	5	↓ MOL2 SDF SMILES Flexibase

48944215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2-ethoxy-phenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(3-chloro-2-ethoxy-phenyl)-2-(…

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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	5.9	-9	2	6	0	80	312.782	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.7	-39.05	1	6	-1	78	311.774	6	↓ MOL2 SDF SMILES Flexibase

48947729

Analogs

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Popular Name: N-(3-chloro-2-methoxy-phenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(3-chloro-2-methoxy-phenyl)-2-…

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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)	1.75	4.94	-9.21	2	6	0	80	298.755	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.74	-39.27	1	6	-1	78	297.747	5	↓ MOL2 SDF SMILES Flexibase

48948427

Analogs

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Popular Name: N-(3-allyloxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(3-allyloxyphenyl)-2-(4H-1,2,4…

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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)	1.79	5.67	-10.52	2	6	0	80	290.348	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	5.46	-41.39	1	6	-1	78	289.34	7	↓ MOL2 SDF SMILES Flexibase

49315231

Analogs

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Popular Name: N-(2-methoxy-4-methyl-phenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(2-methoxy-4-methyl-phenyl)-2-…

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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)	1.55	4.96	-9.88	2	6	0	80	278.337	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	4.76	-42.22	1	6	-1	78	277.329	5	↓ MOL2 SDF SMILES Flexibase

49317853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethylphenyl)-N-methyl-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(2,5-dimethylphenyl)-N-methyl-…

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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)	2.18	8.41	-10.62	1	5	0	62	276.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	8.21	-42.29	0	5	-1	60	275.357	4	↓ MOL2 SDF SMILES Flexibase

49317945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethylphenyl)-N-methyl-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(3,5-dimethylphenyl)-N-methyl-…

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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)	2.18	7.94	-10.58	1	5	0	62	276.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	7.74	-42.37	0	5	-1	60	275.357	4	↓ MOL2 SDF SMILES Flexibase

49319077

Analogs

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Popular Name: N-(5-chloro-2-methylsulfanyl-phenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide N-(5-chloro-2-methylsulfanyl-phe…

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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	6.5	-9.89	2	5	0	71	314.823	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.3	-41.81	1	5	-1	69	313.815	5	↓ MOL2 SDF SMILES Flexibase

37285545

Analogs

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Popular Name: N-(4-aminophenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide N-(4-aminophenyl)-N-methyl-2-(1H…

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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)	0.43	4.5	-11.01	3	6	0	88	263.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	4.3	-42.99	2	6	-1	86	262.318	4	↓ MOL2 SDF SMILES Flexibase

37285547

Analogs

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Popular Name: N-(2-amino-6-methyl-phenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide N-(2-amino-6-methyl-phenyl)-2-(1…

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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)	0.95	3.68	-10.48	4	6	0	97	263.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	3.49	-41.73	3	6	-1	95	262.318	4	↓ MOL2 SDF SMILES Flexibase

37285551

Analogs

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Popular Name: N-(4-amino-2-bromo-phenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide N-(4-amino-2-bromo-phenyl)-2-(1H…

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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)	0.93	3.47	-8.86	4	6	0	97	328.195	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	3.27	-40.44	3	6	-1	95	327.187	4	↓ MOL2 SDF SMILES Flexibase

37285552

Analogs

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Popular Name: N-(5-amino-2-chloro-phenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide N-(5-amino-2-chloro-phenyl)-2-(1…

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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)	0.80	3.35	-9.02	4	6	0	97	283.744	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.15	-40.38	3	6	-1	95	282.736	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1995
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 = 1995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1995&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": "1995"        

    });
</script>

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