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Analogs

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Popular Name: 4-[[(3S)-3-methylpyrrolidin-3-yl]methyl]thiomorpholine 4-[[(3S)-3-methylpyrrolidin-3-yl…

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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) 1.26 3.98 -40.83 2 2 1 20 201.359 2 ↓
Lo Low (pH 4.5-6) 1.26 5.5 -104.48 3 2 2 21 202.367 2 ↓

Analogs

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Popular Name: 4-[[(3R)-3-methylpyrrolidin-3-yl]methyl]thiomorpholine 4-[[(3R)-3-methylpyrrolidin-3-yl…

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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) 1.26 4.12 -41.41 2 2 1 20 201.359 2 ↓
Lo Low (pH 4.5-6) 1.26 5.63 -102.96 3 2 2 21 202.367 2 ↓

Analogs

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Popular Name: 4-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]thiomorpholine 4-[[(3S)-3-ethylpyrrolidin-3-yl]…

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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) 1.60 4.86 -38.64 2 2 1 20 215.386 3 ↓
Lo Low (pH 4.5-6) 1.60 5.95 -108.86 3 2 2 21 216.394 3 ↓

Analogs

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Popular Name: 4-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]thiomorpholine 4-[[(3R)-3-ethylpyrrolidin-3-yl]…

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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) 1.60 4.54 -41.97 2 2 1 20 215.386 3 ↓
Lo Low (pH 4.5-6) 1.60 6.01 -104.67 3 2 2 21 216.394 3 ↓

Analogs

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Popular Name: 4-[[(3S)-3-propylpyrrolidin-3-yl]methyl]thiomorpholine 4-[[(3S)-3-propylpyrrolidin-3-yl…

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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) 2.15 5.51 -39.31 2 2 1 20 229.413 4 ↓
Lo Low (pH 4.5-6) 2.15 6.72 -110.77 3 2 2 21 230.421 4 ↓

Analogs

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Popular Name: 4-[[(3R)-3-propylpyrrolidin-3-yl]methyl]thiomorpholine 4-[[(3R)-3-propylpyrrolidin-3-yl…

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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) 2.15 5.31 -42.82 2 2 1 20 229.413 4 ↓
Lo Low (pH 4.5-6) 2.15 6.76 -106.64 3 2 2 21 230.421 4 ↓

Analogs

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Popular Name: (3R)-3-methyl-4-[[(3R)-3-methylpyrrolidin-3-yl]methyl]thiomorpholine (3R)-3-methyl-4-[[(3R)-3-methylp…

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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) 1.59 2.99 -42.12 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.59 4.99 -104.24 3 2 2 21 216.394 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-4-[[(3R)-3-methylpyrrolidin-3-yl]methyl]thiomorpholine (3S)-3-methyl-4-[[(3R)-3-methylp…

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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) 1.59 4.66 -41.64 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.59 6.08 -101.09 3 2 2 21 216.394 2 ↓

Analogs

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Popular Name: (3S)-4-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-3-methyl-thiomorpholine (3S)-4-[[(3S)-3-ethylpyrrolidin-…

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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) 1.93 3.46 -41.9 2 2 1 20 229.413 3 ↓
Lo Low (pH 4.5-6) 1.93 5.64 -103.69 3 2 2 21 230.421 3 ↓

Analogs

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Popular Name: (3S)-4-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-3-methyl-thiomorpholine (3S)-4-[[(3R)-3-ethylpyrrolidin-…

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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) 1.93 5.01 -42.13 2 2 1 20 229.413 3 ↓
Lo Low (pH 4.5-6) 1.93 6.45 -102.74 3 2 2 21 230.421 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-4-[[(3S)-3-propylpyrrolidin-3-yl]methyl]thiomorpholine (3S)-3-methyl-4-[[(3S)-3-propylp…

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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) 2.48 4.2 -42.96 2 2 1 20 243.44 4 ↓
Lo Low (pH 4.5-6) 2.48 6.38 -105.86 3 2 2 21 244.448 4 ↓

Analogs

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Popular Name: (3S)-3-methyl-4-[[(3R)-3-propylpyrrolidin-3-yl]methyl]thiomorpholine (3S)-3-methyl-4-[[(3R)-3-propylp…

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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) 2.48 5.76 -43.04 2 2 1 20 243.44 4 ↓
Lo Low (pH 4.5-6) 2.48 7.2 -104.84 3 2 2 21 244.448 4 ↓

Analogs

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Popular Name: (3S)-3-methyl-4-[[(3R,4S)-4-methylpyrrolidin-3-yl]methyl]thiomorpholine (3S)-3-methyl-4-[[(3R,4S)-4-meth…

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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) 1.82 4.05 -40.04 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.82 5.98 -105.39 3 2 2 21 216.394 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-4-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]thiomorpholine (3S)-3-methyl-4-[[(3R,4R)-4-meth…

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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) 1.82 4.26 -39.93 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.82 6.19 -105.84 3 2 2 21 216.394 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]thiomorpholine (3S)-3-methyl-4-[[(3S,4S)-4-meth…

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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) 1.82 4.07 -41.25 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.82 6.06 -105.99 3 2 2 21 216.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-4-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]thiomorpholine (3S)-3-methyl-4-[[(3S,4R)-4-meth…

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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) 1.82 3.73 -41.28 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.82 5.75 -105.47 3 2 2 21 216.394 2 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-4-[[(3R)-pyrrolidin-3-yl]methyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[[(3R)-py…

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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) 1.74 4.56 -40.92 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.74 6.61 -105.91 3 2 2 21 216.394 2 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-4-[[(3R)-pyrrolidin-3-yl]methyl]thiomorpholine (2S,6S)-2,6-dimethyl-4-[[(3R)-py…

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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) 1.74 5.1 -40.85 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.74 6.67 -105.13 3 2 2 21 216.394 2 ↓

Analogs

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Popular Name: (2R,6R)-2,6-dimethyl-4-[[(3R)-pyrrolidin-3-yl]methyl]thiomorpholine (2R,6R)-2,6-dimethyl-4-[[(3R)-py…

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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) 1.74 5.04 -41 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.74 6.66 -105.15 3 2 2 21 216.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-4-[[(3R)-3-methylpyrrolidin-3-yl]methyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[[(3R)-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 5.46 -42.05 2 2 1 20 229.413 2 ↓
Lo Low (pH 4.5-6) 1.99 7 -104.35 3 2 2 21 230.421 2 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-4-[[(3R)-3-methylpyrrolidin-3-yl]methyl]thiomorpholine (2S,6S)-2,6-dimethyl-4-[[(3R)-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 5.89 -41.81 2 2 1 20 229.413 2 ↓
Lo Low (pH 4.5-6) 1.99 7 -103.65 3 2 2 21 230.421 2 ↓

Analogs

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Popular Name: (2R,6R)-2,6-dimethyl-4-[[(3R)-3-methylpyrrolidin-3-yl]methyl]thiomorpholine (2R,6R)-2,6-dimethyl-4-[[(3R)-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 5.95 -41.91 2 2 1 20 229.413 2 ↓
Lo Low (pH 4.5-6) 1.99 7.07 -103.7 3 2 2 21 230.421 2 ↓

Analogs

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Popular Name: (2S,6R)-4-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-2,6-dimethyl-thiomorpholine (2S,6R)-4-[[(3S)-3-ethylpyrrolid…

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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) 2.32 6.1 -39.38 2 2 1 20 243.44 3 ↓
Lo Low (pH 4.5-6) 2.32 7.3 -110.02 3 2 2 21 244.448 3 ↓

Analogs

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Popular Name: (2S,6R)-4-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-2,6-dimethyl-thiomorpholine (2S,6R)-4-[[(3R)-3-ethylpyrrolid…

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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) 2.32 5.89 -42.67 2 2 1 20 243.44 3 ↓
Lo Low (pH 4.5-6) 2.32 7.36 -106.07 3 2 2 21 244.448 3 ↓

Analogs

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Popular Name: (2R,6R)-4-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-2,6-dimethyl-thiomorpholine (2R,6R)-4-[[(3S)-3-ethylpyrrolid…

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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) 2.32 6.67 -40.15 2 2 1 20 243.44 3 ↓
Lo Low (pH 4.5-6) 2.32 7.36 -108.33 3 2 2 21 244.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-4-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-2,6-dimethyl-thiomorpholine (2R,6R)-4-[[(3R)-3-ethylpyrrolid…

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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) 2.32 6.36 -42.49 2 2 1 20 243.44 3 ↓
Lo Low (pH 4.5-6) 2.32 7.43 -105.26 3 2 2 21 244.448 3 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-4-[[(3R,4S)-4-methylpyrrolidin-3-yl]methyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[[(3R,4S)…

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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) 2.22 4.86 -40.25 2 2 1 20 229.413 2 ↓
Lo Low (pH 4.5-6) 2.22 6.9 -109.01 3 2 2 21 230.421 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-4-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[[(3R,4R)…

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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) 2.22 5.06 -40.11 2 2 1 20 229.413 2 ↓
Lo Low (pH 4.5-6) 2.22 7.12 -109.59 3 2 2 21 230.421 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[[(3S,4S)…

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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) 2.22 5.17 -39.97 2 2 1 20 229.413 2 ↓
Lo Low (pH 4.5-6) 2.22 7.21 -109.56 3 2 2 21 230.421 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-4-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[[(3S,4R)…

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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) 2.22 4.96 -39.82 2 2 1 20 229.413 2 ↓
Lo Low (pH 4.5-6) 2.22 6.89 -109.01 3 2 2 21 230.421 2 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 306510 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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