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Analogs

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Popular Name: N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide N-cyclohexyl-N-[(3R)-1,1-dioxoth…

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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) 1.73 4.03 -14.91 0 4 0 54 271.382 3 ↓

Analogs

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Popular Name: N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide N-cyclohexyl-N-[(3S)-1,1-dioxoth…

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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) 1.73 4.06 -15.4 0 4 0 54 271.382 3 ↓

Analogs

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Popular Name: (3R)-N-[(1R,2R,5R)-2-(aminomethyl)-5-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2R,5R)-2-(aminomethy…

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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) 0.44 2.43 -135.86 4 4 2 66 276.446 3 ↓
Mid Mid (pH 6-8) 0.44 0.69 -55.74 3 4 1 65 275.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2R,5S)-2-(aminomethyl)-5-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2R,5S)-2-(aminomethy…

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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) 0.44 2.28 -137.15 4 4 2 66 276.446 3 ↓
Mid Mid (pH 6-8) 0.44 0.73 -57.42 3 4 1 65 275.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2S,5R)-2-(aminomethyl)-5-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2S,5R)-2-(aminomethy…

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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) 0.44 2.58 -135.27 4 4 2 66 276.446 3 ↓
Mid Mid (pH 6-8) 0.44 0.28 -56.22 3 4 1 65 275.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2S,5S)-2-(aminomethyl)-5-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2S,5S)-2-(aminomethy…

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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) 0.44 2.35 -134.98 4 4 2 66 276.446 3 ↓
Mid Mid (pH 6-8) 0.44 0.06 -56.37 3 4 1 65 275.438 3 ↓

Analogs

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Popular Name: (3R)-N-[(1R,2R,5R)-2-(aminomethyl)-5-ethyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2R,5R)-2-(aminomethy…

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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) 1.13 3.08 -136.91 4 4 2 66 290.473 4 ↓
Mid Mid (pH 6-8) 1.13 1.34 -56.05 3 4 1 65 289.465 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R,2R,5S)-2-(aminomethyl)-5-ethyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2R,5S)-2-(aminomethy…

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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) 1.13 2.92 -138.03 4 4 2 66 290.473 4 ↓
Mid Mid (pH 6-8) 1.13 1.37 -57.56 3 4 1 65 289.465 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2S,5R)-2-(aminomethyl)-5-ethyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2S,5R)-2-(aminomethy…

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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) 1.13 3.23 -135.99 4 4 2 66 290.473 4 ↓
Mid Mid (pH 6-8) 1.13 0.93 -56.4 3 4 1 65 289.465 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2S,5S)-2-(aminomethyl)-5-ethyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2S,5S)-2-(aminomethy…

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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) 1.13 3.14 -139.16 4 4 2 66 290.473 4 ↓
Mid Mid (pH 6-8) 1.13 1.36 -58.12 3 4 1 65 289.465 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R,2R,5R)-2-(aminomethyl)-5-propyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2R,5R)-2-(aminomethy…

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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) 1.69 3.84 -137.46 4 4 2 66 304.5 5 ↓
Mid Mid (pH 6-8) 1.69 2.1 -56.27 3 4 1 65 303.492 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2R,5S)-2-(aminomethyl)-5-propyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2R,5S)-2-(aminomethy…

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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) 1.69 3.67 -138.64 4 4 2 66 304.5 5 ↓
Mid Mid (pH 6-8) 1.69 2.12 -57.69 3 4 1 65 303.492 5 ↓

Analogs

70513635
70513635
70513636
70513636
70513637
70513637
70513638
70513638

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2S,5R)-2-(aminomethyl)-5-propyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2S,5R)-2-(aminomethy…

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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) 1.69 3.98 -136.39 4 4 2 66 304.5 5 ↓
Mid Mid (pH 6-8) 1.69 1.69 -56.48 3 4 1 65 303.492 5 ↓

Analogs

70513635
70513635
70513636
70513636
70513637
70513637
70513638
70513638

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2S,5S)-2-(aminomethyl)-5-propyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2S,5S)-2-(aminomethy…

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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) 1.69 3.9 -139.93 4 4 2 66 304.5 5 ↓
Mid Mid (pH 6-8) 1.69 2.13 -58.34 3 4 1 65 303.492 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2R,5R)-2-(aminomethyl)-5-tert-butyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2R,5R)-2-(aminomethy…

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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) 1.77 3.83 -140.25 4 4 2 66 318.527 4 ↓
Mid Mid (pH 6-8) 1.77 2.1 -57.22 3 4 1 65 317.519 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2R,5S)-2-(aminomethyl)-5-tert-butyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2R,5S)-2-(aminomethy…

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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) 1.77 3.65 -140.72 4 4 2 66 318.527 4 ↓
Mid Mid (pH 6-8) 1.77 2.07 -58.2 3 4 1 65 317.519 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2S,5R)-2-(aminomethyl)-5-tert-butyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2S,5R)-2-(aminomethy…

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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) 1.77 4.14 -141.47 4 4 2 66 318.527 4 ↓
Mid Mid (pH 6-8) 1.77 2.36 -57.91 3 4 1 65 317.519 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2S,5S)-2-(aminomethyl)-5-tert-butyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2S,5S)-2-(aminomethy…

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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) 1.77 3.92 -132.61 4 4 2 66 318.527 4 ↓
Mid Mid (pH 6-8) 1.77 2.53 -59.93 3 4 1 65 317.519 4 ↓

Analogs

37981882
37981882
37981883
37981883

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2R)-2-(aminomethyl)c…

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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) 0.44 0.09 -55.12 3 4 1 65 261.411 3 ↓
Mid Mid (pH 6-8) 0.44 1.83 -134.07 4 4 2 66 262.419 3 ↓

Analogs

37981882
37981882
37981883
37981883

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[(1R,2R)-2-(aminomethyl)c…

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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) 0.44 0.16 -56.18 3 4 1 65 261.411 3 ↓
Mid Mid (pH 6-8) 0.44 1.86 -134.88 4 4 2 66 262.419 3 ↓

Analogs

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Popular Name: (3R)-N-[1-(aminomethyl)-4-tert-butyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[1-(aminomethyl)-4-tert-b…

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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 2.35 -62.39 3 4 1 65 317.519 4 ↓
Lo Low (pH 4.5-6) 1.74 4.04 -145.15 4 4 2 66 318.527 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[1-(aminomethyl)-4-tert-butyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[1-(aminomethyl)-4-tert-b…

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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 0.54 -62.08 3 4 1 65 317.519 4 ↓
Lo Low (pH 4.5-6) 1.74 3.97 -143.99 4 4 2 66 318.527 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[1-(aminomethyl)-4-ethyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[1-(aminomethyl)-4-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) 1.10 1.62 -62.2 3 4 1 65 289.465 4 ↓
Lo Low (pH 4.5-6) 1.10 3.32 -142.41 4 4 2 66 290.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[1-(aminomethyl)-4-ethyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[1-(aminomethyl)-4-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) 1.10 1.19 -58.89 3 4 1 65 289.465 4 ↓
Lo Low (pH 4.5-6) 1.10 3.03 -140.9 4 4 2 66 290.473 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R,3R)-1-(aminomethyl)-3-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,3R)-1-(aminomethyl)-…

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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) 0.65 1.08 -59.21 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 0.65 2.82 -138.93 4 4 2 66 276.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,3S)-1-(aminomethyl)-3-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,3S)-1-(aminomethyl)-…

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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) 0.65 0.07 -57.05 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 0.65 2.25 -147.9 4 4 2 66 276.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S,3R)-1-(aminomethyl)-3-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1S,3R)-1-(aminomethyl)-…

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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) 0.65 0.45 -55.43 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 0.65 2.27 -148.09 4 4 2 66 276.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S,3S)-1-(aminomethyl)-3-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1S,3S)-1-(aminomethyl)-…

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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) 0.65 0.96 -62.11 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 0.65 2.66 -141.51 4 4 2 66 276.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[1-(aminomethyl)-4-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[1-(aminomethyl)-4-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) 0.41 0.43 -55.27 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 0.41 2.26 -147.34 4 4 2 66 276.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[1-(aminomethyl)-4-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[1-(aminomethyl)-4-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) 0.41 0.64 -54.93 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 0.41 2.38 -139.95 4 4 2 66 276.446 3 ↓

Analogs

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Popular Name: (3R)-N-[(1S,5R)-1-(aminomethyl)-3,3,5-trimethyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1S,5R)-1-(aminomethyl)-…

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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) 1.30 3.47 -58.04 3 4 1 65 303.492 3 ↓
Lo Low (pH 4.5-6) 1.30 3.61 -142.12 4 4 2 66 304.5 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S,5S)-1-(aminomethyl)-3,3,5-trimethyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1S,5S)-1-(aminomethyl)-…

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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) 1.30 1.24 -60.66 3 4 1 65 303.492 3 ↓
Lo Low (pH 4.5-6) 1.30 2.89 -148.67 4 4 2 66 304.5 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,5R)-1-(aminomethyl)-3,3,5-trimethyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,5R)-1-(aminomethyl)-…

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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) 1.30 0.81 -57.62 3 4 1 65 303.492 3 ↓
Lo Low (pH 4.5-6) 1.30 3.24 -143.94 4 4 2 66 304.5 3 ↓

Analogs

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Popular Name: (3R)-N-[(1R,5S)-1-(aminomethyl)-3,3,5-trimethyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,5S)-1-(aminomethyl)-…

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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) 1.30 3.48 -64.93 3 4 1 65 303.492 3 ↓
Lo Low (pH 4.5-6) 1.30 3.51 -147.84 4 4 2 66 304.5 3 ↓

Analogs

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Popular Name: (3R)-N-[(1R,2R)-1-(aminomethyl)-2-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2R)-1-(aminomethyl)-…

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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) 0.88 -0.15 -56.32 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 0.88 2.72 -139.9 4 4 2 66 276.446 3 ↓

Analogs

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Popular Name: (3R)-N-[(1R,2S)-1-(aminomethyl)-2-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2S)-1-(aminomethyl)-…

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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) 0.88 -0.51 -58.37 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 0.88 2.03 -140.32 4 4 2 66 276.446 3 ↓

Analogs

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Popular Name: (3R)-N-[(1S,2R)-1-(aminomethyl)-2-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1S,2R)-1-(aminomethyl)-…

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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) 0.88 0.09 -60.04 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 0.88 2.08 -142.74 4 4 2 66 276.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S,2S)-1-(aminomethyl)-2-methyl-cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1S,2S)-1-(aminomethyl)-…

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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) 0.88 0.68 -56.06 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 0.88 2.26 -139.78 4 4 2 66 276.446 3 ↓

Analogs

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Popular Name: (3R)-N-[1-(aminomethyl)cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[1-(aminomethyl)cyclohexy…

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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) 0.64 -0.16 -54.67 3 4 1 65 261.411 3 ↓
Lo Low (pH 4.5-6) 0.64 1.65 -145.4 4 4 2 66 262.419 3 ↓

Analogs

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Popular Name: (3S)-N-[1-(aminomethyl)cyclohexyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[1-(aminomethyl)cyclohexy…

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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) 0.64 0.01 -56.66 3 4 1 65 261.411 3 ↓
Lo Low (pH 4.5-6) 0.64 1.64 -144.32 4 4 2 66 262.419 3 ↓

Analogs

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Popular Name: (1S,2R,4R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-propyl-cyclohexanecarbonitrile (1S,2R,4R)-2-[[(3R)-1,1-dioxothi…

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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) 2.67 4.13 -18.96 0 4 0 61 298.452 4 ↓
Mid Mid (pH 6-8) 2.67 6 -64.16 1 4 1 62 299.46 4 ↓

Analogs

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Popular Name: (1S,2R,4S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-propyl-cyclohexanecarbonitrile (1S,2R,4S)-2-[[(3R)-1,1-dioxothi…

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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) 2.67 3.88 -18.33 0 4 0 61 298.452 4 ↓
Mid Mid (pH 6-8) 2.67 5.76 -62.93 1 4 1 62 299.46 4 ↓

Analogs

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Popular Name: (1R,2R,4R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-propyl-cyclohexanecarbonitrile (1R,2R,4R)-2-[[(3R)-1,1-dioxothi…

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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) 2.67 3.84 -14.44 0 4 0 61 298.452 4 ↓
Mid Mid (pH 6-8) 2.67 5.86 -60.33 1 4 1 62 299.46 4 ↓

Analogs

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Popular Name: (1R,2R,4S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-propyl-cyclohexanecarbonitrile (1R,2R,4S)-2-[[(3R)-1,1-dioxothi…

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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) 2.67 4.48 -16.07 0 4 0 61 298.452 4 ↓
Mid Mid (pH 6-8) 2.67 6.17 -67.69 1 4 1 62 299.46 4 ↓

Analogs

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Popular Name: (1S,2R,4R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-methyl-cyclohexanecarbonitrile (1S,2R,4R)-2-[[(3R)-1,1-dioxothi…

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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) 1.42 2.46 -17.89 0 4 0 61 270.398 2 ↓
Mid Mid (pH 6-8) 1.42 4.36 -63.13 1 4 1 62 271.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-methyl-cyclohexanecarbonitrile (1S,2R,4S)-2-[[(3R)-1,1-dioxothi…

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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) 1.42 2.5 -18.43 0 4 0 61 270.398 2 ↓
Mid Mid (pH 6-8) 1.42 4.38 -61.47 1 4 1 62 271.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-methyl-cyclohexanecarbonitrile (1R,2R,4R)-2-[[(3R)-1,1-dioxothi…

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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) 1.42 2.44 -14.28 0 4 0 61 270.398 2 ↓
Mid Mid (pH 6-8) 1.42 4.46 -59.22 1 4 1 62 271.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-methyl-cyclohexanecarbonitrile (1R,2R,4S)-2-[[(3R)-1,1-dioxothi…

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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) 1.42 2.22 -14.36 0 4 0 61 270.398 2 ↓
Mid Mid (pH 6-8) 1.42 4.23 -59.22 1 4 1 62 271.406 2 ↓

Analogs

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Popular Name: (1S,2R,4R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-ethyl-cyclohexanecarbonitrile (1S,2R,4R)-2-[[(3R)-1,1-dioxothi…

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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) 2.11 3.37 -18.86 0 4 0 61 284.425 3 ↓
Mid Mid (pH 6-8) 2.11 5.25 -63.82 1 4 1 62 285.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-4-ethyl-cyclohexanecarbonitrile (1S,2R,4S)-2-[[(3R)-1,1-dioxothi…

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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) 2.11 2.82 -17.33 0 4 0 61 284.425 3 ↓
Mid Mid (pH 6-8) 2.11 4.74 -62.33 1 4 1 62 285.433 3 ↓

Parameters Provided:

ring.id = 29520
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 = 29520 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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