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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-3-(1-piperidyl)thiane-3-carboxylic (3S)-1,1-dioxo-3-(1-piperidyl)th…

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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) -1.62 4.58 -29.51 1 5 0 79 261.343 2 ↓
Hi High (pH 8-9.5) -1.62 3.58 -48.31 0 5 -1 78 260.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-3-(1-piperidyl)thiane-3-carboxylic (3R)-1,1-dioxo-3-(1-piperidyl)th…

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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) -1.62 4.53 -46.83 1 5 0 79 261.343 2 ↓
Hi High (pH 8-9.5) -1.62 2.43 -55.89 0 5 -1 78 260.335 2 ↓

Analogs

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Popular Name: [(3S)-3-(4-methyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4-methyl-1-piperidyl)-1…

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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) 0.16 0.42 -45.52 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.16 -0.35 -9 2 4 0 63 260.403 2 ↓
Mid Mid (pH 6-8) 0.16 2.3 -129.79 4 4 2 66 262.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4-methyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4-methyl-1-piperidyl)-1…

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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) 0.16 0.49 -45.5 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.16 0.01 -9.22 2 4 0 63 260.403 2 ↓
Mid Mid (pH 6-8) 0.16 2.33 -129.75 4 4 2 66 262.419 2 ↓

Analogs

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Popular Name: [(3S)-3-[(2R)-2-methyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(2R)-2-methyl-1-piperid…

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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) 0.25 -0.08 -50.84 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.25 1.83 -130.67 4 4 2 66 262.419 2 ↓
Mid Mid (pH 6-8) 0.25 -0.43 -9.74 2 4 0 63 260.403 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2S)-2-methyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(2S)-2-methyl-1-piperid…

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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) 0.25 0.32 -49.87 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.25 1.87 -125.54 4 4 2 66 262.419 2 ↓
Mid Mid (pH 6-8) 0.25 -0.18 -9.56 2 4 0 63 260.403 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3R)-3-methyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3R)-3-methyl-1-piperid…

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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) 0.16 0.34 -50.94 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.16 1.75 -41.93 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.16 2.22 -134.61 4 4 2 66 262.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3S)-3-methyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3S)-3-methyl-1-piperid…

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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) 0.16 0.41 -45.57 3 4 1 65 261.411 2 ↓
Mid Mid (pH 6-8) 0.16 2.29 -128.94 4 4 2 66 262.419 2 ↓
Mid Mid (pH 6-8) 0.16 -0.36 -9 2 4 0 63 260.403 2 ↓

Analogs

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Popular Name: [(3S)-3-[(3S,5R)-3,5-dimethyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3S,5R)-3,5-dimethyl-1-…

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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) 0.63 0.99 -45.95 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.63 2.37 -41.75 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.63 0.24 -8.83 2 4 0 63 274.43 2 ↓

Analogs

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Popular Name: [(3S)-3-[(3S,5S)-3,5-dimethyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3S,5S)-3,5-dimethyl-1-…

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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) 0.63 1.41 -51.41 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.63 2.81 -133.65 4 4 2 66 276.446 2 ↓
Mid Mid (pH 6-8) 0.63 2.42 -42.09 3 4 1 65 275.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3R,5R)-3,5-dimethyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3R,5R)-3,5-dimethyl-1-…

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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) 0.63 1.42 -51.94 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.63 2.81 -134.2 4 4 2 66 276.446 2 ↓
Mid Mid (pH 6-8) 0.63 2.43 -42.37 3 4 1 65 275.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2R)-2-ethyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(2R)-2-ethyl-1-piperidy…

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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) 0.78 0.82 -51.9 3 4 1 65 275.438 3 ↓
Mid Mid (pH 6-8) 0.78 0.51 -9.47 2 4 0 63 274.43 3 ↓
Mid Mid (pH 6-8) 0.78 2.01 -39.53 3 4 1 65 275.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2S)-2-ethyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(2S)-2-ethyl-1-piperidy…

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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) 0.78 1.32 -49.68 3 4 1 65 275.438 3 ↓
Mid Mid (pH 6-8) 0.78 2.71 -126.4 4 4 2 66 276.446 3 ↓
Mid Mid (pH 6-8) 0.78 0.96 -9.45 2 4 0 63 274.43 3 ↓

Analogs

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Popular Name: [(3S)-3-(4-methoxy-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4-methoxy-1-piperidyl)-…

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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) -1.35 -1.18 -47.84 3 5 1 74 277.41 3 ↓
Hi High (pH 8-9.5) -1.35 -1.95 -11.26 2 5 0 73 276.402 3 ↓
Lo Low (pH 4.5-6) -1.35 0.69 -132.52 4 5 2 75 278.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4-methoxy-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4-methoxy-1-piperidyl)-…

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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) -1.35 -1.1 -52.5 3 5 1 74 277.41 3 ↓
Hi High (pH 8-9.5) -1.35 -1.94 -11.53 2 5 0 73 276.402 3 ↓
Lo Low (pH 4.5-6) -1.35 0.64 -137.38 4 5 2 75 278.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3R)-3-ethyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3R)-3-ethyl-1-piperidy…

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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) 0.66 0.99 -51.26 3 4 1 65 275.438 3 ↓
Mid Mid (pH 6-8) 0.66 0.71 -8.63 2 4 0 63 274.43 3 ↓
Mid Mid (pH 6-8) 0.66 2.88 -136.33 4 4 2 66 276.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3S)-3-ethyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3S)-3-ethyl-1-piperidy…

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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) 0.66 1.05 -45.9 3 4 1 65 275.438 3 ↓
Mid Mid (pH 6-8) 0.66 0.28 -8.99 2 4 0 63 274.43 3 ↓
Mid Mid (pH 6-8) 0.66 2.94 -130.71 4 4 2 66 276.446 3 ↓

Analogs

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Popular Name: 1-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-N,N-dimethyl-piperidin-4-amine 1-[(3S)-3-(aminomethyl)-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) -0.57 0.81 -101.38 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.57 0.41 -45.25 3 5 1 68 290.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-N,N-dimethyl-piperidin-4-amine 1-[(3R)-3-(aminomethyl)-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) -0.57 0.89 -106.24 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.57 0.52 -44.29 3 5 1 68 290.453 3 ↓

Analogs

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Popular Name: [(3S)-3-(4-ethoxy-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4-ethoxy-1-piperidyl)-1…

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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) -0.97 -0.14 -52.4 3 5 1 74 291.437 4 ↓
Hi High (pH 8-9.5) -0.97 -0.53 -10.09 2 5 0 73 290.429 4 ↓
Lo Low (pH 4.5-6) -0.97 1.61 -137.82 4 5 2 75 292.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4-ethoxy-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4-ethoxy-1-piperidyl)-1…

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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) -0.97 -0.14 -47.7 3 5 1 74 291.437 4 ↓
Hi High (pH 8-9.5) -0.97 -0.61 -11.13 2 5 0 73 290.429 4 ↓
Lo Low (pH 4.5-6) -0.97 1.69 -132.85 4 5 2 75 292.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(4-ethyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4-ethyl-1-piperidyl)-1,…

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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) 0.84 1.08 -45.69 3 4 1 65 275.438 3 ↓
Mid Mid (pH 6-8) 0.84 2.55 -46.04 3 4 1 65 275.438 3 ↓
Mid Mid (pH 6-8) 0.84 0.68 -9.14 2 4 0 63 274.43 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4-ethyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4-ethyl-1-piperidyl)-1,…

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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) 0.84 1.16 -45.68 3 4 1 65 275.438 3 ↓
Mid Mid (pH 6-8) 0.84 0.35 -8.91 2 4 0 63 274.43 3 ↓
Mid Mid (pH 6-8) 0.84 2.99 -130.83 4 4 2 66 276.446 3 ↓

Analogs

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Popular Name: 1-[1-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-4-piperidyl]-N,N-dimethyl-methanamine 1-[1-[(3S)-3-(aminomethyl)-1,1-d…

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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) -0.19 1.73 -102.77 4 5 2 69 305.488 4 ↓
Mid Mid (pH 6-8) -0.19 1 -42.79 3 5 1 68 304.48 4 ↓
Mid Mid (pH 6-8) -0.19 3.13 -105.06 4 5 2 69 305.488 4 ↓

Analogs

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Popular Name: 1-[1-[(3R)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-4-piperidyl]-N,N-dimethyl-methanamine 1-[1-[(3R)-3-(aminomethyl)-1,1-d…

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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) -0.19 1.69 -98.58 4 5 2 69 305.488 4 ↓
Mid Mid (pH 6-8) -0.19 3.14 -106.46 4 5 2 69 305.488 4 ↓
Mid Mid (pH 6-8) -0.19 1.04 -43.52 3 5 1 68 304.48 4 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxo-3-[(3R)-3-propoxy-1-piperidyl]thian-3-yl]methanamine [(3S)-1,1-dioxo-3-[(3R)-3-propox…

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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) 0.26 0.5 -53.12 3 5 1 74 305.464 5 ↓
Hi High (pH 8-9.5) 0.26 -0.21 -11.89 2 5 0 73 304.456 5 ↓
Lo Low (pH 4.5-6) 0.26 2.39 -138.03 4 5 2 75 306.472 5 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxo-3-[(3S)-3-propoxy-1-piperidyl]thian-3-yl]methanamine [(3S)-1,1-dioxo-3-[(3S)-3-propox…

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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) 0.26 0.56 -46.83 3 5 1 74 305.464 5 ↓
Hi High (pH 8-9.5) 0.26 0.15 -9.88 2 5 0 73 304.456 5 ↓
Lo Low (pH 4.5-6) 0.26 2.43 -131.33 4 5 2 75 306.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3R)-3-ethoxy-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3R)-3-ethoxy-1-piperid…

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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) -0.24 -0.29 -53.16 3 5 1 74 291.437 4 ↓
Hi High (pH 8-9.5) -0.24 -1.01 -12.01 2 5 0 73 290.429 4 ↓
Lo Low (pH 4.5-6) -0.24 1.58 -137.59 4 5 2 75 292.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3S)-3-ethoxy-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3S)-3-ethoxy-1-piperid…

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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) -0.24 -0.24 -46.96 3 5 1 74 291.437 4 ↓
Hi High (pH 8-9.5) -0.24 -0.64 -9.96 2 5 0 73 290.429 4 ↓
Lo Low (pH 4.5-6) -0.24 1.64 -130.97 4 5 2 75 292.445 4 ↓

Analogs

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Popular Name: [(3S)-3-(4-tert-butyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4-tert-butyl-1-piperidy…

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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) 1.48 1.81 -46.44 3 4 1 65 303.492 3 ↓
Mid Mid (pH 6-8) 1.48 1.41 -8.89 2 4 0 63 302.484 3 ↓
Mid Mid (pH 6-8) 1.48 3.7 -134.06 4 4 2 66 304.5 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4-tert-butyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4-tert-butyl-1-piperidy…

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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) 1.48 1.88 -46.35 3 4 1 65 303.492 3 ↓
Mid Mid (pH 6-8) 1.48 3.75 -133.95 4 4 2 66 304.5 3 ↓
Mid Mid (pH 6-8) 1.48 3.22 -44.04 3 4 1 65 303.492 3 ↓

Analogs

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Popular Name: [(3S)-3-[(2R,3R)-2,3-dimethyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(2R,3R)-2,3-dimethyl-1-…

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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) 0.49 0.39 -45.62 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.49 2.19 -128.83 4 4 2 66 276.446 2 ↓
Mid Mid (pH 6-8) 0.49 -0.33 -9.21 2 4 0 63 274.43 2 ↓

Analogs

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Popular Name: [(3S)-3-[(2R,3S)-2,3-dimethyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(2R,3S)-2,3-dimethyl-1-…

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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) 0.49 0.44 -51.76 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.49 0.1 -8.88 2 4 0 63 274.43 2 ↓
Mid Mid (pH 6-8) 0.49 2.28 -132.56 4 4 2 66 276.446 2 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxo-3-(4-propyl-1-piperidyl)thian-3-yl]methanamine [(3S)-1,1-dioxo-3-(4-propyl-1-pi…

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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) 1.40 1.83 -45.76 3 4 1 65 289.465 4 ↓
Mid Mid (pH 6-8) 1.40 1.43 -9.05 2 4 0 63 288.457 4 ↓
Mid Mid (pH 6-8) 1.40 3.71 -131.72 4 4 2 66 290.473 4 ↓

Analogs

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Popular Name: [(3R)-1,1-dioxo-3-(4-propyl-1-piperidyl)thian-3-yl]methanamine [(3R)-1,1-dioxo-3-(4-propyl-1-pi…

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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) 1.40 1.89 -50.99 3 4 1 65 289.465 4 ↓
Mid Mid (pH 6-8) 1.40 3.66 -136.98 4 4 2 66 290.473 4 ↓
Mid Mid (pH 6-8) 1.40 3.18 -43.51 3 4 1 65 289.465 4 ↓

Analogs

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Popular Name: [(3S)-3-[(2R,4R)-2,4-dimethyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(2R,4R)-2,4-dimethyl-1-…

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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) 0.49 0.58 -51.73 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.49 0.23 -8.85 2 4 0 63 274.43 2 ↓
Mid Mid (pH 6-8) 0.49 2.42 -132.84 4 4 2 66 276.446 2 ↓

Analogs

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Popular Name: [(3S)-3-[(2R,4S)-2,4-dimethyl-1-piperidyl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(2R,4S)-2,4-dimethyl-1-…

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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) 0.49 0.58 -45.76 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.49 1.92 -43.66 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.49 -0.19 -9.25 2 4 0 63 274.43 2 ↓

Analogs

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Popular Name: [(3S)-3-(4,4-dimethyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4,4-dimethyl-1-piperidy…

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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) 0.57 0.8 -51.11 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.57 -0.04 -9.7 2 4 0 63 274.43 2 ↓
Mid Mid (pH 6-8) 0.57 2.17 -43.79 3 4 1 65 275.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4,4-dimethyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4,4-dimethyl-1-piperidy…

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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) 0.57 0.81 -45.93 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.57 2.19 -45.6 3 4 1 65 275.438 2 ↓
Mid Mid (pH 6-8) 0.57 2.64 -131.6 4 4 2 66 276.446 2 ↓

Analogs

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Popular Name: [(3S)-3-(4-ethyl-4-methyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4-ethyl-4-methyl-1-pipe…

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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) 0.90 1.21 -46.05 3 4 1 65 289.465 3 ↓
Mid Mid (pH 6-8) 0.90 3.09 -132.75 4 4 2 66 290.473 3 ↓
Mid Mid (pH 6-8) 0.90 0.45 -9.01 2 4 0 63 288.457 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4-ethyl-4-methyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4-ethyl-4-methyl-1-pipe…

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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) 0.90 1.27 -51.24 3 4 1 65 289.465 3 ↓
Mid Mid (pH 6-8) 0.90 2.56 -43.31 3 4 1 65 289.465 3 ↓
Mid Mid (pH 6-8) 0.90 0.47 -9.7 2 4 0 63 288.457 3 ↓

Analogs

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Popular Name: [(3S)-3-(4,4-diethyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4,4-diethyl-1-piperidyl…

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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) 1.24 1.71 -46.24 3 4 1 65 303.492 4 ↓
Mid Mid (pH 6-8) 1.24 3.07 -43.56 3 4 1 65 303.492 4 ↓
Mid Mid (pH 6-8) 1.24 3.57 -134.32 4 4 2 66 304.5 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4,4-diethyl-1-piperidyl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4,4-diethyl-1-piperidyl…

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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) 1.24 1.77 -51.35 3 4 1 65 303.492 4 ↓
Mid Mid (pH 6-8) 1.24 3.51 -139.75 4 4 2 66 304.5 4 ↓
Mid Mid (pH 6-8) 1.24 1.38 -8.43 2 4 0 63 302.484 4 ↓

Analogs

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Popular Name: 1-[(3S)-1-[(3R)-1,1-dioxothian-3-yl]-3-piperidyl]-N-methyl-methanamine 1-[(3S)-1-[(3R)-1,1-dioxothian-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) 0.69 1.29 -47.1 2 4 1 54 261.411 3 ↓
Lo Low (pH 4.5-6) 0.69 3.6 -117.73 3 4 2 55 262.419 3 ↓

Analogs

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Popular Name: 1-[(3R)-1-[(3R)-1,1-dioxothian-3-yl]-3-piperidyl]-N-methyl-methanamine 1-[(3R)-1-[(3R)-1,1-dioxothian-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) 0.69 1.23 -48.76 2 4 1 54 261.411 3 ↓
Lo Low (pH 4.5-6) 0.69 3.59 -115.6 3 4 2 55 262.419 3 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(3R)-1,1-dioxothian-3-yl]-3-piperidyl]methyl]propan-2-amine N-[[(3S)-1-[(3R)-1,1-dioxothian-…

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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) 1.36 2.67 -45.11 2 4 1 54 289.465 4 ↓
Lo Low (pH 4.5-6) 1.36 4.97 -118.3 3 4 2 55 290.473 4 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(3R)-1,1-dioxothian-3-yl]-3-piperidyl]methyl]propan-2-amine N-[[(3R)-1-[(3R)-1,1-dioxothian-…

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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) 1.36 2.61 -46.87 2 4 1 54 289.465 4 ↓
Lo Low (pH 4.5-6) 1.36 4.97 -115.77 3 4 2 55 290.473 4 ↓

Analogs

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Popular Name: 1-[1-[(3R)-1,1-dioxothian-3-yl]-4-piperidyl]-N-methyl-methanamine 1-[1-[(3R)-1,1-dioxothian-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) 0.69 3.62 -113.96 3 4 2 55 262.419 3 ↓
Mid Mid (pH 6-8) 0.69 1.29 -47.94 2 4 1 54 261.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[(3S)-1,1-dioxothian-3-yl]-4-piperidyl]-N-methyl-methanamine 1-[1-[(3S)-1,1-dioxothian-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) 0.69 3.63 -113.28 3 4 2 55 262.419 3 ↓
Mid Mid (pH 6-8) 0.69 1.27 -49.23 2 4 1 54 261.411 3 ↓

Analogs

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Popular Name: 1-[(2S)-1-[(3R)-1,1-dioxothian-3-yl]-2-piperidyl]-N-methyl-methanamine 1-[(2S)-1-[(3R)-1,1-dioxothian-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) 0.81 1.82 -45.16 2 4 1 54 261.411 3 ↓
Mid Mid (pH 6-8) 0.81 3.27 -125.67 3 4 2 55 262.419 3 ↓

Parameters Provided:

ring.id = 286503
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 = 286503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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