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)	2.41	7.91	-44.69	1	3	-1	52	262.354	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	7.76	-19.33	1	3	0	46	263.362	7	↓ MOL2 SDF SMILES Flexibase

71405174

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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)	1.84	6.55	-8.79	0	6	0	60	290.298	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	6.55	-9.06	0	6	0	60	290.298	5	↓ MOL2 SDF SMILES Flexibase

71405173

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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)	0.04	3.37	-11.04	0	5	0	51	194.238	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	3.38	-11.95	0	5	0	51	194.238	3	↓ MOL2 SDF SMILES Flexibase

71405172

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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)	1.45	4.61	-10.41	0	5	0	55	227.289	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.05	-8.28	0	5	0	55	227.289	5	↓ MOL2 SDF SMILES Flexibase

35142299

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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)	4.67	12.07	-59.22	1	4	-1	69	436.269	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.67	10	-8.87	2	4	0	66	437.277	6	↓ MOL2 SDF SMILES Flexibase

35142296

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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)	4.67	12.42	-53.83	1	4	-1	69	436.269	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.67	10.45	-8.29	2	4	0	66	437.277	6	↓ MOL2 SDF SMILES Flexibase

35142032

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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)	4.76	11.73	-49.56	1	4	-1	69	358.845	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	9.56	-9.1	2	4	0	66	359.853	6	↓ MOL2 SDF SMILES Flexibase

35142029

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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)	4.76	11.61	-60.4	1	4	-1	69	358.845	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	9.59	-10.83	2	4	0	66	359.853	6	↓ MOL2 SDF SMILES Flexibase

35142027

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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)	4.76	12.18	-60.6	1	4	-1	69	358.845	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	9.48	-8.58	2	4	0	66	359.853	6	↓ MOL2 SDF SMILES Flexibase

35142024

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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)	4.76	11.75	-49.17	1	4	-1	69	358.845	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	9.66	-8.7	2	4	0	66	359.853	6	↓ MOL2 SDF SMILES Flexibase

35141840

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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	10.56	-55.68	1	5	-1	78	340.399	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	8.67	-14.96	2	5	0	76	341.407	8	↓ MOL2 SDF SMILES Flexibase

35141838

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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	10.42	-62.07	1	5	-1	78	340.399	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	8.66	-15.11	2	5	0	76	341.407	8	↓ MOL2 SDF SMILES Flexibase

71405171

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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)	4.29	11.42	-58.63	1	4	-1	69	422.242	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.29	9.75	-10.41	2	4	0	66	423.25	6	↓ MOL2 SDF SMILES Flexibase

71405170

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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)	4.29	11.77	-53.49	1	4	-1	69	422.242	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.29	9.79	-8.39	2	4	0	66	423.25	6	↓ MOL2 SDF SMILES Flexibase

71405169

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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	9.06	-8.04	0	4	0	44	230.267	4	↓ MOL2 SDF SMILES Flexibase

71405168

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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	7.56	-8.17	2	5	0	70	249.245	4	↓ MOL2 SDF SMILES Flexibase

71405167

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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)	2.16	8.03	-9.96	2	5	0	70	265.7	4	↓ MOL2 SDF SMILES Flexibase

71405166

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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	6.59	-20.59	1	6	0	77	326.333	7	↓ MOL2 SDF SMILES Flexibase

71405165

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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	7.3	-20.53	1	9	0	123	371.33	8	↓ MOL2 SDF SMILES Flexibase

71405164

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Toslab Building Blocks
- TOS-BB-1572

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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)	-1.22	9.44	-41.21	0	6	0	75	312.354	5	↓ MOL2 SDF SMILES Flexibase

71405163

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Toslab Building Blocks
- TOS-BB-1571

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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)	4.83	9.35	-51.26	1	6	-1	89	313.362	7	↓ MOL2 SDF SMILES Flexibase

71405162

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Toslab Building Blocks
- TOS-BB-1570

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.17	11.18	-37.08	5	6	1	79	389.508	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.17	11.8	-96.35	6	6	2	80	390.516	8	↓ MOL2 SDF SMILES Flexibase

71405161

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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)	-0.67	1.33	-9.2	4	8	0	112	288.311	2	↓ MOL2 SDF SMILES Flexibase

71405160

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Toslab Building Blocks
- TOS-BB-1536

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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)	2.03	6.06	-41.62	0	8	-1	117	301.16	4	↓ MOL2 SDF SMILES Flexibase

3984540

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12661085
12661087
3984539

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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)	0.19	3.06	-36.44	1	5	-1	90	288.323	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.40	-0.29	-11.98	1	5	0	84	289.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	0.15	-15.8	2	5	0	87	289.331	3	↓ MOL2 SDF SMILES Flexibase

3984539

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3984540
12661085
12661087

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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)	0.19	2.48	-49.24	1	5	-1	90	288.323	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.40	-0.33	-8.22	1	5	0	84	289.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	-0.87	-32.2	2	5	0	87	289.331	3	↓ MOL2 SDF SMILES Flexibase

3895353

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16474997
16475000

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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	4.59	-41.24	1	4	-1	77	287.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	0.69	-19.7	1	4	0	71	288.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	0.5	-12.07	1	4	0	71	288.343	3	↓ MOL2 SDF SMILES Flexibase

49942702

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37867972
37867974

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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)	4.32	13.24	-55.21	0	5	-1	73	383.427	5	↓ MOL2 SDF SMILES Flexibase

49942701

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37867972
37867974

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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)	4.32	12.97	-56	0	5	-1	73	383.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	11.95	-42.6	0	5	-1	73	383.427	5	↓ MOL2 SDF SMILES Flexibase

71405159

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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)	1.56	3.8	-45.18	0	4	-1	66	179.18	1	↓ MOL2 SDF SMILES Flexibase

49588700

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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)	-0.12	2.7	-7.85	0	4	0	47	171.196	2	↓ MOL2 SDF SMILES Flexibase

37916230

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Popular Name: F1912-0024 F1912-0024

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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)	1.62	-0.78	-127.75	0	6	-2	90	246.222	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	1.96	-44.26	1	6	-1	87	247.23	3	↓ MOL2 SDF SMILES Flexibase

13569138

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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)	2.06	0.64	-121.75	0	5	-2	81	230.223	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	3.17	-39.57	1	5	-1	78	231.231	1	↓ MOL2 SDF SMILES Flexibase

6054306

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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)	1.47	-0.49	-119.24	0	5	-2	81	216.196	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	2.26	-39.05	1	5	-1	78	217.204	1	↓ MOL2 SDF SMILES Flexibase

71405158

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Toslab Building Blocks
- TOS-BB-0505

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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)	0.75	13.16	-49.46	1	8	-1	97	305.362	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	13.49	-32.98	2	8	0	99	306.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	13.55	-42.4	2	8	0	99	306.37	5	↓ MOL2 SDF SMILES Flexibase

71405157

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Toslab Building Blocks
- TOS-BB-0505

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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)	0.75	13.19	-49.23	1	8	-1	97	305.362	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	13.52	-42.68	2	8	0	99	306.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	13.47	-33.16	2	8	0	99	306.37	5	↓ MOL2 SDF SMILES Flexibase

19866181

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And 6 More

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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)	0.31	7.59	-46.52	0	4	-1	74	209.152	4	↓ MOL2 SDF SMILES Flexibase

56659230

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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)	-1.36	0.34	-15.69	4	4	0	64	157.222	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.36	-0.13	-15.01	3	4	0	63	156.214	2	↓ MOL2 SDF SMILES Flexibase

57469880

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And 2 More

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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

71405156

Analogs

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Vendors

Toslab Building Blocks
- TOS-BB-0095

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)	2.61	7.02	-25.9	4	6	0	102	397.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	6.59	-23.44	3	6	0	101	396.447	4	↓ MOL2 SDF SMILES Flexibase

71405155

Analogs

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Vendors

Toslab Building Blocks
- TOS-BB-0095

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)	2.61	6.73	-39.33	4	6	0	102	397.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	6.3	-38.66	3	6	0	101	396.447	4	↓ MOL2 SDF SMILES Flexibase

71405154

Analogs

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Vendors

Toslab Building Blocks
- TOS-BB-0095

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)	2.61	7.19	-26.79	4	6	0	102	397.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	6.77	-23.67	3	6	0	101	396.447	4	↓ MOL2 SDF SMILES Flexibase

71405153

Analogs

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Vendors

Toslab Building Blocks
- TOS-BB-0095

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)	2.61	7.31	-35.47	4	6	0	102	397.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	6.9	-33.87	3	6	0	101	396.447	4	↓ MOL2 SDF SMILES Flexibase

56635665

Analogs

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Vendors

Toslab Building Blocks
- TOS-BB-0094

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)	0.68	5.67	-55.57	3	5	1	84	319.385	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	5.25	-31.2	2	5	0	82	318.377	2	↓ MOL2 SDF SMILES Flexibase

56635664

Analogs

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Vendors

Toslab Building Blocks
- TOS-BB-0094

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)	0.68	5.29	-54.47	3	5	1	84	319.385	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	4.87	-31.91	2	5	0	82	318.377	2	↓ MOL2 SDF SMILES Flexibase

71405152

Analogs

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Vendors

Toslab Building Blocks
- TOS-BB-0094

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)	0.68	5.6	-26.28	3	5	0	84	319.385	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	5.2	-23.45	2	5	0	82	318.377	2	↓ MOL2 SDF SMILES Flexibase

56635662

Analogs

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Vendors

Toslab Building Blocks
- TOS-BB-0094

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)	0.68	6.15	-56.87	3	5	1	84	319.385	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	5.75	-29.52	2	5	0	82	318.377	2	↓ MOL2 SDF SMILES Flexibase

56687955

Analogs

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Vendors

Toslab Building Blocks
- TOS-BB-0092

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)	-0.24	1.89	-52.43	5	5	1	107	279.37	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	0.39	-37.09	3	5	0	109	277.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	0.58	-35.42	3	5	0	109	277.354	2	↓ MOL2 SDF SMILES Flexibase

56687954

Analogs

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Toslab Building Blocks
- TOS-BB-0092

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)	-0.24	1.21	-48.53	5	5	1	107	279.37	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	0.08	-25.74	3	5	0	109	277.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	0.28	-23.54	3	5	0	109	277.354	2	↓ MOL2 SDF SMILES Flexibase

71405151

Analogs

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Vendors

Toslab Building Blocks
- TOS-BB-0092

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.24	1.92	-22.79	5	5	107	279.37	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	0.31	-26.78	3	5	109	277.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	-0.05	-29.01	3	5	109	277.354	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = toslabbb
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'toslabbb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=toslabbb&filter.purchasability=purchasable

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', {
        "catalog.name": "toslabbb"        

    });
</script>