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Popular Name: (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]piperazine-2-carboxamide (2S)-N-[(3R)-1,1-dioxothiolan-3-…

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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) -1.99 -3.98 -62.53 4 6 1 92 248.328 2 ↓
Mid Mid (pH 6-8) -1.99 -5.32 -18.53 3 6 0 87 247.32 2 ↓

Analogs

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Popular Name: (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]piperazine-2-carboxamide (2S)-N-[(3S)-1,1-dioxothiolan-3-…

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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) -1.99 -3.95 -60.04 4 6 1 92 248.328 2 ↓
Mid Mid (pH 6-8) -1.99 -5.29 -17.53 3 6 0 87 247.32 2 ↓

Analogs

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Popular Name: (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]piperazine-2-carboxamide (2R)-N-[(3R)-1,1-dioxothiolan-3-…

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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) -1.99 -4.02 -61.68 4 6 1 92 248.328 2 ↓
Mid Mid (pH 6-8) -1.99 -5.37 -18.4 3 6 0 87 247.32 2 ↓

Analogs

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Popular Name: (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]piperazine-2-carboxamide (2R)-N-[(3S)-1,1-dioxothiolan-3-…

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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) -1.99 -3.99 -61.59 4 6 1 92 248.328 2 ↓
Mid Mid (pH 6-8) -1.99 -5.34 -17.6 3 6 0 87 247.32 2 ↓

Analogs

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Popular Name: (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-piperazine-2-carboxamide (2S)-N-[(3R)-1,1-dioxothiolan-3-…

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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) -1.75 -2.38 -61.85 3 6 1 83 262.355 2 ↓
Mid Mid (pH 6-8) -1.75 -3.74 -17.19 2 6 0 79 261.347 2 ↓

Analogs

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Popular Name: (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-piperazine-2-carboxamide (2S)-N-[(3S)-1,1-dioxothiolan-3-…

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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) -1.75 -2.39 -59.19 3 6 1 83 262.355 2 ↓
Mid Mid (pH 6-8) -1.75 -3.73 -15.87 2 6 0 79 261.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-piperazine-2-carboxamide (2R)-N-[(3R)-1,1-dioxothiolan-3-…

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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) -1.75 -2.4 -60.75 3 6 1 83 262.355 2 ↓
Mid Mid (pH 6-8) -1.75 -3.76 -17.18 2 6 0 79 261.347 2 ↓

Analogs

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Popular Name: (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-piperazine-2-carboxamide (2R)-N-[(3S)-1,1-dioxothiolan-3-…

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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) -1.75 -2.39 -60.5 3 6 1 83 262.355 2 ↓
Mid Mid (pH 6-8) -1.75 -3.76 -15.97 2 6 0 79 261.347 2 ↓

Analogs

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Popular Name: (2S)-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]piperazine-2-carboxamide (2S)-N-[(3S)-3-methyl-1,1-dioxo-…

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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) -1.55 -3.5 -57.59 4 6 1 92 262.355 2 ↓
Mid Mid (pH 6-8) -1.55 -4.85 -14.35 3 6 0 87 261.347 2 ↓

Analogs

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Popular Name: (2S)-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]piperazine-2-carboxamide (2S)-N-[(3R)-3-methyl-1,1-dioxo-…

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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) -1.55 -3.46 -55.02 4 6 1 92 262.355 2 ↓
Mid Mid (pH 6-8) -1.55 -4.81 -14.05 3 6 0 87 261.347 2 ↓

Analogs

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Popular Name: (2R)-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]piperazine-2-carboxamide (2R)-N-[(3S)-3-methyl-1,1-dioxo-…

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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) -1.55 -3.55 -58.19 4 6 1 92 262.355 2 ↓
Mid Mid (pH 6-8) -1.55 -4.91 -14.14 3 6 0 87 261.347 2 ↓

Analogs

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Popular Name: (2R)-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]piperazine-2-carboxamide (2R)-N-[(3R)-3-methyl-1,1-dioxo-…

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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) -1.55 -3.5 -56.56 4 6 1 92 262.355 2 ↓
Mid Mid (pH 6-8) -1.55 -4.86 -13.99 3 6 0 87 261.347 2 ↓

Analogs

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Popular Name: (2S,5R)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-piperazine-2-carboxamide (2S,5R)-N-[(3R)-1,1-dioxothiolan…

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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) -1.31 -3.39 -56.14 4 6 1 92 262.355 2 ↓
Mid Mid (pH 6-8) -1.31 -4.55 -15.7 3 6 0 87 261.347 2 ↓

Analogs

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Popular Name: (2S,5S)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-piperazine-2-carboxamide (2S,5S)-N-[(3R)-1,1-dioxothiolan…

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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) -1.31 -3.34 -58.7 4 6 1 92 262.355 2 ↓
Mid Mid (pH 6-8) -1.31 -4.6 -16.01 3 6 0 87 261.347 2 ↓

Analogs

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Popular Name: (2R,5R)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-piperazine-2-carboxamide (2R,5R)-N-[(3R)-1,1-dioxothiolan…

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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) -1.31 -3.3 -57.48 4 6 1 92 262.355 2 ↓
Mid Mid (pH 6-8) -1.31 -4.56 -16.13 3 6 0 87 261.347 2 ↓

Analogs

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Popular Name: (2R,5S)-N-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-piperazine-2-carboxamide (2R,5S)-N-[(3R)-1,1-dioxothiolan…

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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) -1.31 -3.37 -56.25 4 6 1 92 262.355 2 ↓
Mid Mid (pH 6-8) -1.31 -4.64 -16.18 3 6 0 87 261.347 2 ↓

Analogs

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Popular Name: (2S,5R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-piperazine-2-carboxamide (2S,5R)-N-[(3R)-1,1-dioxothiolan…

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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) -1.07 -1.95 -54.94 3 6 1 83 276.382 2 ↓
Mid Mid (pH 6-8) -1.07 -3.11 -16.86 2 6 0 79 275.374 2 ↓

Analogs

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Popular Name: (2S,5S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-piperazine-2-carboxamide (2S,5S)-N-[(3R)-1,1-dioxothiolan…

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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) -1.07 -1.75 -59.79 3 6 1 83 276.382 2 ↓
Mid Mid (pH 6-8) -1.07 -3.02 -17.05 2 6 0 79 275.374 2 ↓

Analogs

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Popular Name: (2R,5R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-piperazine-2-carboxamide (2R,5R)-N-[(3R)-1,1-dioxothiolan…

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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) -1.07 -1.74 -58.34 3 6 1 83 276.382 2 ↓
Mid Mid (pH 6-8) -1.07 -3.01 -16.93 2 6 0 79 275.374 2 ↓

Analogs

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Popular Name: (2R,5S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-piperazine-2-carboxamide (2R,5S)-N-[(3R)-1,1-dioxothiolan…

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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) -1.07 -1.92 -53.2 3 6 1 83 276.382 2 ↓
Mid Mid (pH 6-8) -1.07 -3.23 -16.33 2 6 0 79 275.374 2 ↓

Analogs

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Popular Name: (2S,5R)-5-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]piperazine-2-carboxamide (2S,5R)-5-methyl-N-[(3R)-3-methy…

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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) -0.87 -2.9 -49.08 4 6 1 92 276.382 2 ↓
Mid Mid (pH 6-8) -0.87 -4.06 -13.51 3 6 0 87 275.374 2 ↓

Analogs

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Popular Name: (2S,5S)-5-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]piperazine-2-carboxamide (2S,5S)-5-methyl-N-[(3R)-3-methy…

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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) -0.87 -2.84 -53.14 4 6 1 92 276.382 2 ↓
Mid Mid (pH 6-8) -0.87 -4.11 -13.74 3 6 0 87 275.374 2 ↓

Analogs

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Popular Name: (2R,5R)-5-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]piperazine-2-carboxamide (2R,5R)-5-methyl-N-[(3R)-3-methy…

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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) -0.87 -2.79 -53.97 4 6 1 92 276.382 2 ↓
Mid Mid (pH 6-8) -0.87 -4.06 -14.03 3 6 0 87 275.374 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]piperazine-2-carboxamide (2R,5S)-5-methyl-N-[(3R)-3-methy…

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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) -0.87 -2.88 -54 4 6 1 92 276.382 2 ↓
Mid Mid (pH 6-8) -0.87 -4.16 -14.01 3 6 0 87 275.374 2 ↓

Parameters Provided:

ring.id = 278898
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 = 278898 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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