UCSF
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Analogs

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Popular Name: (3S)-1,1-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3S)-1,1-dioxo-3-(4,5,6,7-tetrah…

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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) 0.81 0.4 -11.39 2 4 0 73 272.395 1 ↓
Lo Low (pH 4.5-6) 0.81 0.98 -37.18 3 4 1 74 273.403 1 ↓
Lo Low (pH 4.5-6) 0.81 0.65 -56.88 3 4 1 75 273.403 1 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3R)-1,1-dioxo-3-(4,5,6,7-tetrah…

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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) 0.81 0.46 -12.16 2 4 0 73 272.395 1 ↓
Lo Low (pH 4.5-6) 0.81 0.67 -52.89 3 4 1 75 273.403 1 ↓
Lo Low (pH 4.5-6) 0.81 1.22 -124.43 4 4 2 76 274.411 1 ↓

Analogs

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Popular Name: (3R)-N-methyl-1,1-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3R)-N-methyl-1,1-dioxo-3-(4,5,6…

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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) 1.18 0.91 -11.49 1 4 0 59 286.422 2 ↓
Mid Mid (pH 6-8) 1.18 2.15 -49.13 2 4 1 64 287.43 2 ↓
Lo Low (pH 4.5-6) 1.18 3.05 -113.61 3 4 2 65 288.438 2 ↓

Analogs

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Popular Name: (3S)-N-methyl-1,1-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3S)-N-methyl-1,1-dioxo-3-(4,5,6…

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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) 1.18 1.21 -13.71 1 4 0 59 286.422 2 ↓
Mid Mid (pH 6-8) 1.18 2.41 -57.27 2 4 1 64 287.43 2 ↓
Lo Low (pH 4.5-6) 1.18 3.06 -118.45 3 4 2 65 288.438 2 ↓

Analogs

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Popular Name: (3R)-N-ethyl-1,1-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3R)-N-ethyl-1,1-dioxo-3-(4,5,6,…

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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) 1.56 1.8 -11.21 1 4 0 59 300.449 3 ↓
Mid Mid (pH 6-8) 1.56 2.96 -46.02 2 4 1 64 301.457 3 ↓
Lo Low (pH 4.5-6) 1.56 3.86 -111.43 3 4 2 65 302.465 3 ↓

Analogs

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Popular Name: (3S)-N-ethyl-1,1-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3S)-N-ethyl-1,1-dioxo-3-(4,5,6,…

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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) 1.56 2.06 -13.26 1 4 0 59 300.449 3 ↓
Mid Mid (pH 6-8) 1.56 3.2 -53.87 2 4 1 64 301.457 3 ↓
Lo Low (pH 4.5-6) 1.56 3.87 -115.89 3 4 2 65 302.465 3 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-N-propyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3R)-1,1-dioxo-N-propyl-3-(4,5,6…

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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) 2.06 2.57 -11.04 1 4 0 59 314.476 4 ↓
Mid Mid (pH 6-8) 2.06 3.73 -46.27 2 4 1 64 315.484 4 ↓
Lo Low (pH 4.5-6) 2.06 4.62 -112.94 3 4 2 65 316.492 4 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-N-propyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3S)-1,1-dioxo-N-propyl-3-(4,5,6…

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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) 2.06 2.82 -13.03 1 4 0 59 314.476 4 ↓
Mid Mid (pH 6-8) 2.06 3.95 -54.24 2 4 1 64 315.484 4 ↓
Lo Low (pH 4.5-6) 2.06 4.63 -117.65 3 4 2 65 316.492 4 ↓

Analogs

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Popular Name: (3R)-N-isopropyl-1,1-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3R)-N-isopropyl-1,1-dioxo-3-(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) 1.86 3.03 -9.81 1 4 0 59 314.476 3 ↓
Mid Mid (pH 6-8) 1.86 3.78 -39.3 2 4 1 64 315.484 3 ↓
Lo Low (pH 4.5-6) 1.86 4.41 -108.77 3 4 2 65 316.492 3 ↓

Analogs

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Popular Name: (3S)-N-isopropyl-1,1-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3S)-N-isopropyl-1,1-dioxo-3-(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) 1.86 2.51 -12.29 1 4 0 59 314.476 3 ↓
Mid Mid (pH 6-8) 1.86 3.55 -49.14 2 4 1 64 315.484 3 ↓
Lo Low (pH 4.5-6) 1.86 3.94 -111.08 3 4 2 65 316.492 3 ↓

Analogs

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Popular Name: (3R)-N-(2-methoxyethyl)-1,1-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3R)-N-(2-methoxyethyl)-1,1-diox…

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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) 1.17 0.94 -11.99 1 5 0 68 330.475 5 ↓
Lo Low (pH 4.5-6) 1.17 2.08 -45.21 2 5 1 73 331.483 5 ↓
Lo Low (pH 4.5-6) 1.17 1.85 -37.31 2 5 1 70 331.483 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-methoxyethyl)-1,1-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiolan-3-amine (3S)-N-(2-methoxyethyl)-1,1-diox…

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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) 1.17 1.22 -14.47 1 5 0 68 330.475 5 ↓
Lo Low (pH 4.5-6) 1.17 1.8 -34.8 2 5 1 70 331.483 5 ↓
Lo Low (pH 4.5-6) 1.17 2.35 -53.58 2 5 1 73 331.483 5 ↓

Parameters Provided:

ring.id = 321299
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 = 321299 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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