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Popular Name: (3R)-3-[(3R)-3-methylpiperazin-1-yl]thiolane (3R)-3-[(3R)-3-methylpiperazin-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 -1.01 -51.04 2 4 1 54 219.33 1 ↓
Hi High (pH 8-9.5) -0.16 -2.28 -10.47 1 4 0 49 218.322 1 ↓

Analogs

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Popular Name: (3R)-3-[(3S)-3-methylpiperazin-1-yl]thiolane (3R)-3-[(3S)-3-methylpiperazin-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 -0.76 -49.69 2 4 1 54 219.33 1 ↓
Hi High (pH 8-9.5) -0.16 -2.03 -10.59 1 4 0 49 218.322 1 ↓

Analogs

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Popular Name: (3R)-3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]thiolane (3R)-3-[(3S,5R)-3,5-dimethylpipe…

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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) 0.17 -0.36 -48.69 2 4 1 54 233.357 1 ↓
Hi High (pH 8-9.5) 0.17 -1.54 -10.27 1 4 0 49 232.349 1 ↓

Analogs

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Popular Name: (3R)-3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]thiolane (3R)-3-[(3S,5S)-3,5-dimethylpipe…

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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) 0.17 0.18 -48.48 2 4 1 54 233.357 1 ↓
Hi High (pH 8-9.5) 0.17 -1.02 -10.4 1 4 0 49 232.349 1 ↓

Analogs

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Popular Name: (3R)-3-[(3R,5R)-3,5-dimethylpiperazin-1-yl]thiolane (3R)-3-[(3R,5R)-3,5-dimethylpipe…

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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) 0.17 0.18 -48.68 2 4 1 54 233.357 1 ↓
Hi High (pH 8-9.5) 0.17 -1.02 -10.43 1 4 0 49 232.349 1 ↓

Analogs

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Popular Name: (3R)-3-[(2R,5R)-2,5-dimethylpiperazin-1-yl]thiolane (3R)-3-[(2R,5R)-2,5-dimethylpipe…

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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) 0.17 -0.2 -52.38 2 4 1 54 233.357 1 ↓
Hi High (pH 8-9.5) 0.17 -1.48 -10.07 1 4 0 49 232.349 1 ↓

Analogs

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Popular Name: (3R)-3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]thiolane (3R)-3-[(2S,5R)-2,5-dimethylpipe…

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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) 0.17 -0.41 -49.75 2 4 1 54 233.357 1 ↓
Hi High (pH 8-9.5) 0.17 -1.7 -10.38 1 4 0 49 232.349 1 ↓

Analogs

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Popular Name: (3R)-3-[(2R,5S)-2,5-dimethylpiperazin-1-yl]thiolane (3R)-3-[(2R,5S)-2,5-dimethylpipe…

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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) 0.17 -0.46 -50.98 2 4 1 54 233.357 1 ↓
Hi High (pH 8-9.5) 0.17 -1.74 -10.23 1 4 0 49 232.349 1 ↓

Analogs

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Popular Name: (3R)-3-[(2S,5S)-2,5-dimethylpiperazin-1-yl]thiolane (3R)-3-[(2S,5S)-2,5-dimethylpipe…

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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) 0.17 -0.33 -49.28 2 4 1 54 233.357 1 ↓
Hi High (pH 8-9.5) 0.17 -1.42 -10.33 1 4 0 49 232.349 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(2S,6R)-2,6-dimethylp…

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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) -1.10 -2.74 -50.48 3 5 1 74 249.356 1 ↓
Hi High (pH 8-9.5) -1.10 -4.07 -11.13 2 5 0 70 248.348 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(2S,6S)-2,6-dimethylp…

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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) -1.10 -2.99 -49.88 3 5 1 74 249.356 1 ↓
Hi High (pH 8-9.5) -1.10 -4.31 -10.77 2 5 0 70 248.348 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2R,6R)-2,6-dimethylpiperazin-1-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(2R,6R)-2,6-dimethylp…

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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) -1.10 -2.8 -49.55 3 5 1 74 249.356 1 ↓
Hi High (pH 8-9.5) -1.10 -3.93 -11.17 2 5 0 70 248.348 1 ↓

Analogs

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Popular Name: 2-[4-[(3S,4R)-4-amino-1,1-dioxo-thiolan-3-yl]piperazin-1-yl]ethanol 2-[4-[(3S,4R)-4-amino-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) -2.29 -5.72 -12.36 3 6 0 87 263.363 3 ↓
Mid Mid (pH 6-8) -2.29 -5.24 -60.79 4 6 1 88 264.371 3 ↓
Mid Mid (pH 6-8) -2.29 -3.42 -44.22 4 6 1 88 264.371 3 ↓

Analogs

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Popular Name: 2-[4-[(3R,4R)-4-amino-1,1-dioxo-thiolan-3-yl]piperazin-1-yl]ethanol 2-[4-[(3R,4R)-4-amino-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) -2.29 -7.2 -12.59 3 6 0 87 263.363 3 ↓
Mid Mid (pH 6-8) -2.29 -4.92 -43.94 4 6 1 88 264.371 3 ↓
Mid Mid (pH 6-8) -2.29 -6.95 -63.08 4 6 1 88 264.371 3 ↓

Analogs

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Popular Name: 2-[4-[(3S,4S)-4-amino-1,1-dioxo-thiolan-3-yl]piperazin-1-yl]ethanol 2-[4-[(3S,4S)-4-amino-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) -2.29 -7.03 -12.18 3 6 0 87 263.363 3 ↓
Mid Mid (pH 6-8) -2.29 -7.02 -65.36 4 6 1 88 264.371 3 ↓
Mid Mid (pH 6-8) -2.29 -4.76 -117.62 5 6 2 90 265.379 3 ↓

Analogs

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Popular Name: 2-[4-[(3R,4S)-4-amino-1,1-dioxo-thiolan-3-yl]piperazin-1-yl]ethanol 2-[4-[(3R,4S)-4-amino-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) -2.29 -6.26 -12.95 3 6 0 87 263.363 3 ↓
Mid Mid (pH 6-8) -2.29 -5.8 -61.42 4 6 1 88 264.371 3 ↓
Mid Mid (pH 6-8) -2.29 -3.54 -123.31 5 6 2 90 265.379 3 ↓

Analogs

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Popular Name: [(3S)-3-(4-methylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(4-methylpiperazin-1-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) -1.37 -0.9 -120.83 4 5 2 69 249.38 2 ↓
Hi High (pH 8-9.5) -1.37 -1.72 -43.98 3 5 1 68 248.372 2 ↓
Hi High (pH 8-9.5) -1.37 -3.63 -10.3 2 5 0 67 247.364 2 ↓

Analogs

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Popular Name: [(3R)-3-(4-methylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-(4-methylpiperazin-1-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) -1.37 -1.37 -122.37 4 5 2 69 249.38 2 ↓
Hi High (pH 8-9.5) -1.37 -1.67 -47.04 3 5 1 68 248.372 2 ↓
Hi High (pH 8-9.5) -1.37 -4.08 -10.78 2 5 0 67 247.364 2 ↓

Analogs

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Popular Name: [(3S)-3-(4-ethylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(4-ethylpiperazin-1-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) -0.99 -0.22 -121.39 4 5 2 69 263.407 3 ↓
Hi High (pH 8-9.5) -0.99 -1.04 -42.99 3 5 1 68 262.399 3 ↓
Hi High (pH 8-9.5) -0.99 -3.32 -10.5 2 5 0 67 261.391 3 ↓

Analogs

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Popular Name: [(3R)-3-(4-ethylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-(4-ethylpiperazin-1-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) -0.99 -0.24 -120.36 4 5 2 69 263.407 3 ↓
Hi High (pH 8-9.5) -0.99 -3.05 -10.3 2 5 0 67 261.391 3 ↓
Hi High (pH 8-9.5) -0.99 -0.78 -45.05 3 5 1 68 262.399 3 ↓

Analogs

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Popular Name: [(3R)-1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine [(3R)-1,1-dioxo-3-[4-(2,2,2-trif…

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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) -0.45 -2.43 -64.71 3 5 1 68 316.369 4 ↓
Hi High (pH 8-9.5) -0.45 -2.72 -11.6 2 5 0 67 315.361 4 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine [(3S)-1,1-dioxo-3-[4-(2,2,2-trif…

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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) -0.45 -1.96 -64.48 3 5 1 68 316.369 4 ↓
Hi High (pH 8-9.5) -0.45 -2.81 -11.68 2 5 0 67 315.361 4 ↓

Analogs

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Popular Name: [(3S)-3-(4-isopropylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(4-isopropylpiperazin-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) -0.70 0.29 -120.92 4 5 2 69 277.434 3 ↓
Hi High (pH 8-9.5) -0.70 -2.5 -9.91 2 5 0 67 275.418 3 ↓
Hi High (pH 8-9.5) -0.70 -0.07 -44.17 3 5 1 68 276.426 3 ↓

Analogs

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Popular Name: [(3R)-3-(4-isopropylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-(4-isopropylpiperazin-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) -0.70 0.27 -120.51 4 5 2 69 277.434 3 ↓
Hi High (pH 8-9.5) -0.70 -0.18 -42.31 3 5 1 68 276.426 3 ↓
Hi High (pH 8-9.5) -0.70 -2.63 -9.57 2 5 0 67 275.418 3 ↓

Analogs

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Popular Name: [(3S)-3-(4-tert-butylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(4-tert-butylpiperazin-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) -0.19 0.38 -119.52 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.19 -0.4 -40.75 3 5 1 68 290.453 3 ↓
Hi High (pH 8-9.5) -0.19 -2.54 -10.21 2 5 0 67 289.445 3 ↓

Analogs

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Popular Name: [(3R)-3-(4-tert-butylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-(4-tert-butylpiperazin-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) -0.19 0.49 -120.04 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.19 -0.05 -42.8 3 5 1 68 290.453 3 ↓
Hi High (pH 8-9.5) -0.19 -2.19 -10.04 2 5 0 67 289.445 3 ↓

Analogs

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Popular Name: [(3S)-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[4-[(1R)-1-methylpropyl]…

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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 0.88 -121.61 4 5 2 69 291.461 4 ↓
Hi High (pH 8-9.5) -0.16 0.52 -44.24 3 5 1 68 290.453 4 ↓
Hi High (pH 8-9.5) -0.16 -1.04 -61.61 3 5 1 68 290.453 4 ↓

Analogs

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Popular Name: [(3S)-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[4-[(1S)-1-methylpropyl]…

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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 0.89 -121.12 4 5 2 69 291.461 4 ↓
Hi High (pH 8-9.5) -0.16 0.52 -44.01 3 5 1 68 290.453 4 ↓
Hi High (pH 8-9.5) -0.16 -1.87 -10 2 5 0 67 289.445 4 ↓

Analogs

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Popular Name: [(3R)-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-[4-[(1R)-1-methylpropyl]…

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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 0.38 -121.82 4 5 2 69 291.461 4 ↓
Hi High (pH 8-9.5) -0.16 -1.38 -62.89 3 5 1 68 290.453 4 ↓
Hi High (pH 8-9.5) -0.16 -1.69 -9.64 2 5 0 67 289.445 4 ↓

Analogs

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Popular Name: [(3R)-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-[4-[(1S)-1-methylpropyl]…

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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 0.73 -121.49 4 5 2 69 291.461 4 ↓
Hi High (pH 8-9.5) -0.16 0.54 -42.32 3 5 1 68 290.453 4 ↓
Hi High (pH 8-9.5) -0.16 -1.16 -61.65 3 5 1 68 290.453 4 ↓

Analogs

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Popular Name: [(3S)-3-(4-isobutylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(4-isobutylpiperazin-1-y…

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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 1.23 -123.26 4 5 2 69 291.461 4 ↓
Hi High (pH 8-9.5) -0.25 -0.69 -61.57 3 5 1 68 290.453 4 ↓
Hi High (pH 8-9.5) -0.25 0.39 -43.18 3 5 1 68 290.453 4 ↓

Analogs

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Popular Name: [(3R)-3-(4-isobutylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-(4-isobutylpiperazin-1-y…

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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 1.07 -123.49 4 5 2 69 291.461 4 ↓
Hi High (pH 8-9.5) -0.25 -0.87 -61.69 3 5 1 68 290.453 4 ↓
Hi High (pH 8-9.5) -0.25 0.73 -46.02 3 5 1 68 290.453 4 ↓

Analogs

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Popular Name: 2-[4-[(3S)-3-(aminomethyl)-1,1-dioxo-thiolan-3-yl]piperazin-1-yl]-N,N-dimethyl-ethanamine 2-[4-[(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) -1.34 -1.21 -106.56 4 6 2 73 306.476 5 ↓
Hi High (pH 8-9.5) -1.34 -4.06 -10.44 2 6 0 70 304.46 5 ↓
Hi High (pH 8-9.5) -1.34 -2.04 -42.27 3 6 1 71 305.468 5 ↓

Analogs

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Popular Name: 2-[4-[(3R)-3-(aminomethyl)-1,1-dioxo-thiolan-3-yl]piperazin-1-yl]-N,N-dimethyl-ethanamine 2-[4-[(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) -1.34 -1.67 -109.18 4 6 2 73 306.476 5 ↓
Hi High (pH 8-9.5) -1.34 -4.51 -10.99 2 6 0 70 304.46 5 ↓
Hi High (pH 8-9.5) -1.34 -1.97 -44.36 3 6 1 71 305.468 5 ↓

Analogs

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Popular Name: [(3S)-3-(4-methylsulfonylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(4-methylsulfonylpiperaz…

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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) -2.00 -4.26 -73.56 3 7 1 102 312.437 3 ↓
Hi High (pH 8-9.5) -2.00 -5.07 -19.43 2 7 0 101 311.429 3 ↓

Analogs

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Popular Name: [(3R)-3-(4-methylsulfonylpiperazin-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-(4-methylsulfonylpiperaz…

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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) -2.00 -4.29 -73.58 3 7 1 102 312.437 3 ↓
Hi High (pH 8-9.5) -2.00 -4.82 -19.46 2 7 0 101 311.429 3 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-3-piperazin-1-yl-thiolane-3-carbonitrile (3R)-1,1-dioxo-3-piperazin-1-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) -0.99 -1.61 -57.31 2 5 1 78 230.313 1 ↓
Hi High (pH 8-9.5) -0.99 -2.97 -15.08 1 5 0 73 229.305 1 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-3-piperazin-1-yl-thiolane-3-carbonitrile (3S)-1,1-dioxo-3-piperazin-1-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) -0.99 -1.62 -63.87 2 5 1 78 230.313 1 ↓
Hi High (pH 8-9.5) -0.99 -2.95 -16.11 1 5 0 73 229.305 1 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-3-piperazin-1-yl-thiolane-3-carboxamide (3R)-1,1-dioxo-3-piperazin-1-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) -2.04 -4.27 -53.35 4 6 1 97 248.328 2 ↓
Hi High (pH 8-9.5) -2.04 -5.63 -11.05 3 6 0 93 247.32 2 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-3-piperazin-1-yl-thiolane-3-carboxamide (3S)-1,1-dioxo-3-piperazin-1-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) -2.04 -4.02 -65.45 4 6 1 97 248.328 2 ↓
Hi High (pH 8-9.5) -2.04 -5.38 -17.44 3 6 0 93 247.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-3-piperazin-1-yl-thiolane-3-carboxylic (3R)-1,1-dioxo-3-piperazin-1-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) -3.50 -1.34 -53.15 2 6 0 94 248.304 2 ↓
Hi High (pH 8-9.5) -3.50 -2.7 -45.92 1 6 -1 90 247.296 2 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-3-piperazin-1-yl-thiolane-3-carboxylic (3S)-1,1-dioxo-3-piperazin-1-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) -3.50 -0.74 -72.33 2 6 0 94 248.304 2 ↓
Hi High (pH 8-9.5) -3.50 -2.08 -51.33 1 6 -1 90 247.296 2 ↓

Analogs

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Popular Name: methyl 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) -0.91 -1.05 -59.82 2 6 1 80 263.339 3 ↓
Hi High (pH 8-9.5) -0.91 -2.39 -12.22 1 6 0 76 262.331 3 ↓

Analogs

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Popular Name: methyl 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) -0.91 -0.96 -54.01 2 6 1 80 263.339 3 ↓
Hi High (pH 8-9.5) -0.91 -2.32 -11.96 1 6 0 76 262.331 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) -0.53 -0.13 -59.65 2 6 1 80 277.366 4 ↓
Hi High (pH 8-9.5) -0.53 -1.46 -11.99 1 6 0 76 276.358 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) -0.53 -0.03 -53.78 2 6 1 80 277.366 4 ↓
Hi High (pH 8-9.5) -0.53 -1.4 -11.73 1 6 0 76 276.358 4 ↓

Analogs

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Popular Name: [(3R)-1,1-dioxo-3-piperazin-1-yl-thiolan-3-yl]methanol [(3R)-1,1-dioxo-3-piperazin-1-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) -1.40 -4.26 -54.44 3 5 1 74 235.329 2 ↓
Hi High (pH 8-9.5) -1.40 -5.62 -11.89 2 5 0 70 234.321 2 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxo-3-piperazin-1-yl-thiolan-3-yl]methanol [(3S)-1,1-dioxo-3-piperazin-1-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) -1.40 -4.26 -54.44 3 5 1 74 235.329 2 ↓
Hi High (pH 8-9.5) -1.40 -5.61 -11.59 2 5 0 70 234.321 2 ↓

Analogs

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Popular Name: (3R,4S)-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,1-dioxo-thiolan-3-amine (3R,4S)-4-[4-[(1R)-1-methylpropy…

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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) -0.45 0.92 -42.73 3 5 1 68 276.426 3 ↓
Hi High (pH 8-9.5) -0.45 -0.93 -9.46 2 5 0 67 275.418 3 ↓
Mid Mid (pH 6-8) -0.45 1.38 -123.19 4 5 2 69 277.434 3 ↓

Analogs

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Popular Name: (3R,4S)-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,1-dioxo-thiolan-3-amine (3R,4S)-4-[4-[(1S)-1-methylpropy…

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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) -0.45 0.92 -42.77 3 5 1 68 276.426 3 ↓
Hi High (pH 8-9.5) -0.45 -0.98 -9.47 2 5 0 67 275.418 3 ↓
Mid Mid (pH 6-8) -0.45 1.18 -123.52 4 5 2 69 277.434 3 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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