UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(4-methyl-4-piperidyl)methyl]thiomorpholine 4-[(4-methyl-4-piperidyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 5.32 -98.4 3 2 2 21 216.394 2 ↓
Mid Mid (pH 6-8) 1.18 4.57 -40.92 2 2 1 20 215.386 2 ↓

Analogs

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Popular Name: 4-[(4-ethyl-4-piperidyl)methyl]thiomorpholine 4-[(4-ethyl-4-piperidyl)methyl]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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 5.65 -98.82 3 2 2 21 230.421 3 ↓
Mid Mid (pH 6-8) 1.52 6.61 -41.12 2 2 1 20 229.413 3 ↓

Analogs

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Popular Name: 4-[(4-propyl-4-piperidyl)methyl]thiomorpholine 4-[(4-propyl-4-piperidyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 6.29 -108 3 2 2 21 244.448 4 ↓
Mid Mid (pH 6-8) 2.08 5.83 -42.28 2 2 1 20 243.44 4 ↓

Analogs

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Popular Name: 4-[[(3R)-3-methylthiomorpholin-4-yl]methyl]piperidin-4-ol 4-[[(3R)-3-methylthiomorpholin-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) 0.32 4.04 -99.58 4 3 2 41 232.393 2 ↓
Hi High (pH 8-9.5) 0.32 2.44 -44.81 3 3 1 40 231.385 2 ↓

Analogs

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Popular Name: 4-[[(3S)-3-methylthiomorpholin-4-yl]methyl]piperidin-4-ol 4-[[(3S)-3-methylthiomorpholin-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) 0.32 3.96 -99.29 4 3 2 41 232.393 2 ↓
Hi High (pH 8-9.5) 0.32 2.45 -44.72 3 3 1 40 231.385 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-4-(4-piperidylmethyl)thiomorpholine (3R)-3-methyl-4-(4-piperidylmeth…

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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) 1.27 5.82 -96.94 3 2 2 21 216.394 2 ↓
Mid Mid (pH 6-8) 1.27 4.62 -39.86 2 2 1 20 215.386 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-4-(4-piperidylmethyl)thiomorpholine (3S)-3-methyl-4-(4-piperidylmeth…

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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) 1.27 5.8 -97.01 3 2 2 21 216.394 2 ↓
Mid Mid (pH 6-8) 1.27 4.71 -39.7 2 2 1 20 215.386 2 ↓

Analogs

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Popular Name: (3S)-4-[(4-ethyl-4-piperidyl)methyl]-3-methyl-thiomorpholine (3S)-4-[(4-ethyl-4-piperidyl)met…

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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) 1.85 7.21 -98.17 3 2 2 21 244.448 3 ↓
Mid Mid (pH 6-8) 1.85 5.63 -41.02 2 2 1 20 243.44 3 ↓

Analogs

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Popular Name: (3R)-4-[(4-ethyl-4-piperidyl)methyl]-3-methyl-thiomorpholine (3R)-4-[(4-ethyl-4-piperidyl)met…

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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) 1.85 6.26 -96.21 3 2 2 21 244.448 3 ↓
Mid Mid (pH 6-8) 1.85 4.01 -41.52 2 2 1 20 243.44 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-4-[(4-methyl-4-piperidyl)methyl]thiomorpholine (3R)-3-methyl-4-[(4-methyl-4-pip…

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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) 1.51 5.69 -96.91 3 2 2 21 230.421 2 ↓
Mid Mid (pH 6-8) 1.51 3.47 -41.05 2 2 1 20 229.413 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-4-[(4-methyl-4-piperidyl)methyl]thiomorpholine (3S)-3-methyl-4-[(4-methyl-4-pip…

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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) 1.51 5.68 -97.03 3 2 2 21 230.421 2 ↓
Mid Mid (pH 6-8) 1.51 3.61 -40.71 2 2 1 20 229.413 2 ↓

Analogs

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Popular Name: 4-[[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]piperidin-4-ol 4-[[(2S,6R)-2,6-dimethylthiomorp…

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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) 0.72 4.93 -102.74 4 3 2 41 246.42 2 ↓
Hi High (pH 8-9.5) 0.72 3.31 -44.81 3 3 1 40 245.412 2 ↓

Analogs

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Popular Name: 4-[[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]methyl]piperidin-4-ol 4-[[(2S,6S)-2,6-dimethylthiomorp…

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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) 0.72 4.97 -101.85 4 3 2 41 246.42 2 ↓
Hi High (pH 8-9.5) 0.72 3.78 -44.77 3 3 1 40 245.412 2 ↓

Analogs

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Popular Name: 4-[[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]piperidin-4-ol 4-[[(2R,6R)-2,6-dimethylthiomorp…

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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) 0.72 4.9 -102.01 4 3 2 41 246.42 2 ↓
Hi High (pH 8-9.5) 0.72 3.75 -44.81 3 3 1 40 245.412 2 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-4-(4-piperidylmethyl)thiomorpholine (2S,6R)-2,6-dimethyl-4-(4-piperi…

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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) 1.66 7.39 -100.97 3 2 2 21 230.421 2 ↓
Mid Mid (pH 6-8) 1.66 5.52 -40.41 2 2 1 20 229.413 2 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-4-(4-piperidylmethyl)thiomorpholine (2S,6S)-2,6-dimethyl-4-(4-piperi…

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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) 1.66 7.46 -100.17 3 2 2 21 230.421 2 ↓
Mid Mid (pH 6-8) 1.66 6.07 -40.29 2 2 1 20 229.413 2 ↓

Analogs

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Popular Name: (2R,6R)-2,6-dimethyl-4-(4-piperidylmethyl)thiomorpholine (2R,6R)-2,6-dimethyl-4-(4-piperi…

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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) 1.66 7.44 -100.23 3 2 2 21 230.421 2 ↓
Mid Mid (pH 6-8) 1.66 6.07 -40.28 2 2 1 20 229.413 2 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-4-[(4-methyl-4-piperidyl)methyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[(4-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) 1.91 6.67 -99.42 3 2 2 21 244.448 2 ↓
Mid Mid (pH 6-8) 1.91 5.91 -41.55 2 2 1 20 243.44 2 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-4-[(4-methyl-4-piperidyl)methyl]thiomorpholine (2S,6S)-2,6-dimethyl-4-[(4-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) 1.91 6.74 -98.33 3 2 2 21 244.448 2 ↓
Mid Mid (pH 6-8) 1.91 6.4 -41.6 2 2 1 20 243.44 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-4-[(4-methyl-4-piperidyl)methyl]thiomorpholine (2R,6R)-2,6-dimethyl-4-[(4-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) 1.91 6.72 -98.86 3 2 2 21 244.448 2 ↓
Mid Mid (pH 6-8) 1.91 6.36 -41.65 2 2 1 20 243.44 2 ↓

Parameters Provided:

ring.id = 287791
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 = 287791 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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