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Analogs

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Popular Name: (7R)-5,5-dimethyl-2-thiomorpholino-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-5,5-dimethyl-2-thiomorpholi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 5.88 -46.96 3 3 1 44 284.474 1 ↓
Hi High (pH 8-9.5) 0.92 5.56 -5.78 2 3 0 42 283.466 1 ↓
Mid Mid (pH 6-8) 0.92 6.27 -100.04 4 3 2 45 285.482 1 ↓

Analogs

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Popular Name: (7S)-5,5-dimethyl-2-thiomorpholino-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-5,5-dimethyl-2-thiomorpholi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 5.88 -47.07 3 3 1 44 284.474 1 ↓
Hi High (pH 8-9.5) 0.92 5.56 -4.66 2 3 0 42 283.466 1 ↓
Mid Mid (pH 6-8) 0.92 6.27 -99.88 4 3 2 45 285.482 1 ↓

Analogs

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Popular Name: (7R)-2-thiomorpholino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-2-thiomorpholino-4,5,6,7-te…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.03 5 -46.37 3 3 1 44 256.42 1 ↓
Mid Mid (pH 6-8) 0.03 5.4 -98.26 4 3 2 45 257.428 1 ↓
Mid Mid (pH 6-8) 0.03 4.68 -6.14 2 3 0 42 255.412 1 ↓

Analogs

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Popular Name: (7S)-2-thiomorpholino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-2-thiomorpholino-4,5,6,7-te…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.03 5 -46.54 3 3 1 44 256.42 1 ↓
Mid Mid (pH 6-8) 0.03 4.68 -5.1 2 3 0 42 255.412 1 ↓
Mid Mid (pH 6-8) 0.03 5.4 -98.1 4 3 2 45 257.428 1 ↓

Analogs

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Popular Name: (7R)-N,5,5-trimethyl-2-thiomorpholino-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-N,5,5-trimethyl-2-thiomorph…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.17 7.64 -41.08 2 3 1 33 298.501 2 ↓
Hi High (pH 8-9.5) 3.17 6.22 -5.86 1 3 0 28 297.493 2 ↓
Mid Mid (pH 6-8) 3.17 8.03 -93.63 3 3 2 34 299.509 2 ↓

Analogs

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Popular Name: (7S)-N,5,5-trimethyl-2-thiomorpholino-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-N,5,5-trimethyl-2-thiomorph…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.17 7.64 -41.24 2 3 1 33 298.501 2 ↓
Hi High (pH 8-9.5) 3.17 6.22 -4.57 1 3 0 28 297.493 2 ↓
Mid Mid (pH 6-8) 3.17 8.03 -93.46 3 3 2 34 299.509 2 ↓

Analogs

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Popular Name: (7R)-N-ethyl-5,5-dimethyl-2-thiomorpholino-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-N-ethyl-5,5-dimethyl-2-thio…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.55 8.49 -39.49 2 3 1 33 312.528 3 ↓
Hi High (pH 8-9.5) 3.55 7.15 -4.35 1 3 0 28 311.52 3 ↓
Mid Mid (pH 6-8) 3.55 8.88 -92.83 3 3 2 34 313.536 3 ↓

Analogs

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Popular Name: (7S)-N-ethyl-5,5-dimethyl-2-thiomorpholino-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-N-ethyl-5,5-dimethyl-2-thio…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.55 8.49 -39.67 2 3 1 33 312.528 3 ↓
Hi High (pH 8-9.5) 3.55 7.15 -5.65 1 3 0 28 311.52 3 ↓
Mid Mid (pH 6-8) 3.55 8.88 -92.7 3 3 2 34 313.536 3 ↓

Analogs

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Popular Name: (7R)-5,5-dimethyl-N-propyl-2-thiomorpholino-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-5,5-dimethyl-N-propyl-2-thi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 9.25 -40.11 2 3 1 33 326.555 4 ↓
Hi High (pH 8-9.5) 4.05 7.92 -4.32 1 3 0 28 325.547 4 ↓
Mid Mid (pH 6-8) 4.05 9.64 -94.52 3 3 2 34 327.563 4 ↓

Analogs

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Popular Name: (7S)-5,5-dimethyl-N-propyl-2-thiomorpholino-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-5,5-dimethyl-N-propyl-2-thi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 9.25 -40.23 2 3 1 33 326.555 4 ↓
Hi High (pH 8-9.5) 4.05 7.91 -5.51 1 3 0 28 325.547 4 ↓
Mid Mid (pH 6-8) 4.05 9.64 -94.38 3 3 2 34 327.563 4 ↓

Analogs

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Popular Name: (7R)-N-methyl-2-thiomorpholino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-N-methyl-2-thiomorpholino-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 6.75 -40.67 2 3 1 33 270.447 2 ↓
Hi High (pH 8-9.5) 2.28 5.34 -4.94 1 3 0 28 269.439 2 ↓
Mid Mid (pH 6-8) 2.28 7.14 -92.12 3 3 2 34 271.455 2 ↓

Analogs

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Popular Name: (7S)-N-methyl-2-thiomorpholino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-N-methyl-2-thiomorpholino-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 6.75 -40.78 2 3 1 33 270.447 2 ↓
Hi High (pH 8-9.5) 2.28 5.34 -6.28 1 3 0 28 269.439 2 ↓
Mid Mid (pH 6-8) 2.28 7.14 -92.03 3 3 2 34 271.455 2 ↓

Analogs

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Popular Name: (7R)-N-ethyl-2-thiomorpholino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-N-ethyl-2-thiomorpholino-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 7.6 -39.26 2 3 1 33 284.474 3 ↓
Hi High (pH 8-9.5) 2.66 6.26 -4.75 1 3 0 28 283.466 3 ↓
Mid Mid (pH 6-8) 2.66 7.99 -91.59 3 3 2 34 285.482 3 ↓

Analogs

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Popular Name: (7S)-N-ethyl-2-thiomorpholino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-N-ethyl-2-thiomorpholino-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 7.6 -39.36 2 3 1 33 284.474 3 ↓
Hi High (pH 8-9.5) 2.66 6.26 -6.08 1 3 0 28 283.466 3 ↓
Mid Mid (pH 6-8) 2.66 7.99 -91.52 3 3 2 34 285.482 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-propyl-2-thiomorpholino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-N-propyl-2-thiomorpholino-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 8.36 -39.84 2 3 1 33 298.501 4 ↓
Hi High (pH 8-9.5) 3.16 7.03 -4.65 1 3 0 28 297.493 4 ↓
Mid Mid (pH 6-8) 3.16 8.76 -93.26 3 3 2 34 299.509 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-propyl-2-thiomorpholino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-N-propyl-2-thiomorpholino-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 8.36 -39.91 2 3 1 33 298.501 4 ↓
Hi High (pH 8-9.5) 3.16 7.02 -5.97 1 3 0 28 297.493 4 ↓
Mid Mid (pH 6-8) 3.16 8.75 -93.14 3 3 2 34 299.509 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-5,5-dimethyl-2-thiomorpholino-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7R)-5,5-dimethyl-2-thiomorpholi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 5.33 -6.12 1 3 0 36 284.45 1 ↓
Mid Mid (pH 6-8) 2.62 5.72 -27.96 2 3 1 38 285.458 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-5,5-dimethyl-2-thiomorpholino-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7S)-5,5-dimethyl-2-thiomorpholi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 5.33 -6.14 1 3 0 36 284.45 1 ↓
Mid Mid (pH 6-8) 2.62 5.72 -28.03 2 3 1 38 285.458 1 ↓

Analogs

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Popular Name: (7R)-2-thiomorpholino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7R)-2-thiomorpholino-4,5,6,7-te…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 4.42 -6.63 1 3 0 36 256.396 1 ↓
Lo Low (pH 4.5-6) 1.73 4.81 -28.02 2 3 1 38 257.404 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-thiomorpholino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7S)-2-thiomorpholino-4,5,6,7-te…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 4.42 -6.58 1 3 0 36 256.396 1 ↓
Lo Low (pH 4.5-6) 1.73 4.81 -28.13 2 3 1 38 257.404 1 ↓

Parameters Provided:

ring.id = 158244
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 = 158244 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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