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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2R)-2-(aminomethyl)cyclopentyl]-N-ethyl-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) 0.31 0.5 -52.92 3 4 1 65 261.411 4 ↓
Lo Low (pH 4.5-6) 0.31 1.63 -131.29 4 4 2 66 262.419 4 ↓

Analogs

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Popular Name: (3S)-N-[(1R,2R)-2-(aminomethyl)cyclopentyl]-N-ethyl-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) 0.31 -1.36 -61.45 3 4 1 65 261.411 4 ↓
Lo Low (pH 4.5-6) 0.31 1.78 -130.72 4 4 2 66 262.419 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R,2R)-2-(aminomethyl)cyclopentyl]-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) -0.07 0.15 -55.55 3 4 1 65 247.384 3 ↓
Mid Mid (pH 6-8) -0.07 1.5 -135.08 4 4 2 66 248.392 3 ↓

Analogs

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Popular Name: (3S)-N-[(1R,2R)-2-(aminomethyl)cyclopentyl]-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) -0.07 -1.98 -61.47 3 4 1 65 247.384 3 ↓
Mid Mid (pH 6-8) -0.07 1.52 -133.19 4 4 2 66 248.392 3 ↓

Analogs

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

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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) 0.14 -0.51 -57.54 3 4 1 65 247.384 3 ↓
Lo Low (pH 4.5-6) 0.14 1.14 -143 4 4 2 66 248.392 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.14 -0.9 -56.14 3 4 1 65 247.384 3 ↓
Lo Low (pH 4.5-6) 0.14 1.02 -141.84 4 4 2 66 248.392 3 ↓

Analogs

70513609
70513609
70513610
70513610
70513632
70513632
70513633
70513633
70513634
70513634

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]cyclopentanecarbonitrile (1S,2R)-2-[[(3R)-1,1-dioxothiola…

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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 1.93 -16.98 0 4 0 61 242.344 2 ↓
Mid Mid (pH 6-8) 0.91 3.54 -54.96 1 4 1 62 243.352 2 ↓

Analogs

70513609
70513609
70513610
70513610
70513632
70513632
70513633
70513633
70513634
70513634

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]cyclopentanecarbonitrile (1S,2R)-2-[[(3S)-1,1-dioxothiola…

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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 1.69 -17.29 0 4 0 61 242.344 2 ↓
Mid Mid (pH 6-8) 0.91 3.52 -57.47 1 4 1 62 243.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(3R)-1,1-dioxothiola…

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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) 0.67 1.5 -16.62 1 4 0 70 228.317 2 ↓
Mid Mid (pH 6-8) 0.67 2.24 -62.19 2 4 1 75 229.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cyclopentanecarbonitrile (1R,2R)-2-[[(3R)-1,1-dioxothiola…

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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) 0.67 1.19 -15.01 1 4 0 70 228.317 2 ↓
Mid Mid (pH 6-8) 0.67 2.14 -65.89 2 4 1 75 229.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cyclopentanecarbonitrile (1S,2S)-2-[[(3R)-1,1-dioxothiola…

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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) 0.67 0.99 -15.41 1 4 0 70 228.317 2 ↓
Mid Mid (pH 6-8) 0.67 1.91 -66.69 2 4 1 75 229.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cyclopentanecarbonitrile (1R,2S)-2-[[(3R)-1,1-dioxothiola…

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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) 0.67 1.23 -16.68 1 4 0 70 228.317 2 ↓
Mid Mid (pH 6-8) 0.67 2.04 -64.1 2 4 1 75 229.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(3S)-3-methyl-1,1-di…

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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) 1.11 1.6 -14.36 1 4 0 70 242.344 2 ↓
Mid Mid (pH 6-8) 1.11 2.49 -54.82 2 4 1 75 243.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(3R)-3-methyl-1,1-di…

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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) 1.11 1.6 -17.58 1 4 0 70 242.344 2 ↓
Mid Mid (pH 6-8) 1.11 2.51 -56.15 2 4 1 75 243.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]cyclopentanecarbonitrile (1S,2S)-2-[[(3S)-3-methyl-1,1-di…

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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) 1.11 1.35 -14.93 1 4 0 70 242.344 2 ↓
Mid Mid (pH 6-8) 1.11 2.33 -62.99 2 4 1 75 243.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]cyclopentanecarbonitrile (1S,2S)-2-[[(3R)-3-methyl-1,1-di…

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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) 1.11 1.43 -14.51 1 4 0 70 242.344 2 ↓
Mid Mid (pH 6-8) 1.11 2.34 -61.41 2 4 1 75 243.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-cyclopentyl-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-cyclopent…

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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) 0.14 -0.1 -59.28 3 4 1 65 247.384 3 ↓
Mid Mid (pH 6-8) 0.14 1.28 -43.05 3 4 1 65 247.384 3 ↓
Mid Mid (pH 6-8) 0.14 -0.72 -9.81 2 4 0 63 246.376 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-cyclopentyl-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-cyclopent…

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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) 0.14 -0.83 -62.13 3 4 1 65 247.384 3 ↓
Mid Mid (pH 6-8) 0.14 0.9 -46.15 3 4 1 65 247.384 3 ↓
Mid Mid (pH 6-8) 0.14 -1.11 -9.49 2 4 0 63 246.376 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-cyclopentyl-N-ethyl-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-cyclopent…

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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) 0.51 0.19 -61.1 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.51 1.89 -44.33 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.51 -0.16 -9.32 2 4 0 63 260.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-cyclopentyl-N-ethyl-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-cyclopent…

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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) 0.51 -0.06 -64.02 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.51 1.64 -42.63 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.51 0.2 -8.53 2 4 0 63 260.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(cyclopentylamino)-1,1-dioxo-thiolane-3-carbonitrile (3S)-3-(cyclopentylamino)-1,1-di…

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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) 0.87 0.7 -12.57 1 4 0 70 228.317 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(cyclopentylamino)-1,1-dioxo-thiolane-3-carbonitrile (3R)-3-(cyclopentylamino)-1,1-di…

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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) 0.87 0.64 -15.7 1 4 0 70 228.317 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(cyclopentylamino)-1,1-dioxo-thiolane-3-carboxamide (3S)-3-(cyclopentylamino)-1,1-di…

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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) -0.18 -1.54 -56.79 4 5 1 94 247.34 3 ↓
Mid Mid (pH 6-8) -0.18 -2.55 -13.68 3 5 0 89 246.332 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(cyclopentylamino)-1,1-dioxo-thiolane-3-carboxamide (3R)-3-(cyclopentylamino)-1,1-di…

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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) -0.18 -1.12 -56.47 4 5 1 94 247.34 3 ↓
Mid Mid (pH 6-8) -0.18 -2.39 -13.22 3 5 0 89 246.332 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(cyclopentylamino)-1,1-dioxo-thiolane-3-carboxylic (3S)-3-(cyclopentylamino)-1,1-di…

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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) -1.65 2.05 -37.74 2 5 0 91 247.316 3 ↓
Mid Mid (pH 6-8) -1.65 1.12 -43.55 1 5 -1 86 246.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(cyclopentylamino)-1,1-dioxo-thiolane-3-carboxylic (3R)-3-(cyclopentylamino)-1,1-di…

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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) -1.65 2.15 -44.51 2 5 0 91 247.316 3 ↓
Mid Mid (pH 6-8) -1.65 1.15 -51.81 1 5 -1 86 246.308 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) 0.95 1.43 -14.62 1 5 0 72 261.343 4 ↓
Lo Low (pH 4.5-6) 0.95 2.15 -51.95 2 5 1 77 262.351 4 ↓

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) 0.95 1.38 -12.24 1 5 0 72 261.343 4 ↓
Lo Low (pH 4.5-6) 0.95 2.33 -51.73 2 5 1 77 262.351 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) 1.33 2.35 -14.38 1 5 0 72 275.37 5 ↓
Mid Mid (pH 6-8) 1.33 3.07 -51.27 2 5 1 77 276.378 5 ↓

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) 1.33 2.29 -11.82 1 5 0 72 275.37 5 ↓
Mid Mid (pH 6-8) 1.33 3.24 -51.09 2 5 1 77 276.378 5 ↓

Analogs

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Popular Name: [(3S)-3-(cyclopentylamino)-1,1-dioxo-thiolan-3-yl]methanol [(3S)-3-(cyclopentylamino)-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) 0.46 -0.99 -53.13 3 4 1 71 234.341 3 ↓
Mid Mid (pH 6-8) 0.46 -1.83 -10.42 2 4 0 66 233.333 3 ↓

Analogs

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Popular Name: [(3R)-3-(cyclopentylamino)-1,1-dioxo-thiolan-3-yl]methanol [(3R)-3-(cyclopentylamino)-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) 0.46 -1.06 -55.71 3 4 1 71 234.341 3 ↓
Mid Mid (pH 6-8) 0.46 -1.95 -10.18 2 4 0 66 233.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cyclopentanol (1R,2S)-2-[[(3R)-1,1-dioxothiola…

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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) -0.13 -0.94 -50.82 3 4 1 71 220.314 2 ↓
Hi High (pH 8-9.5) -0.13 -2.08 -11.1 2 4 0 66 219.306 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cyclopentanol (1R,2R)-2-[[(3R)-1,1-dioxothiola…

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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) -0.13 -1.41 -55.87 3 4 1 71 220.314 2 ↓
Hi High (pH 8-9.5) -0.13 -2.41 -11.5 2 4 0 66 219.306 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cyclopentanol (1S,2S)-2-[[(3R)-1,1-dioxothiola…

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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) -0.13 -1.39 -57.1 3 4 1 71 220.314 2 ↓
Hi High (pH 8-9.5) -0.13 -2.56 -11.74 2 4 0 66 219.306 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cyclopentanol (1S,2R)-2-[[(3R)-1,1-dioxothiola…

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Activity (Go SEA)

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) -0.13 -1.07 -52.18 3 4 1 71 220.314 2 ↓
Hi High (pH 8-9.5) -0.13 -2.06 -11.31 2 4 0 66 219.306 2 ↓

Parameters Provided:

ring.id = 28582
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 = 28582 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=28582&filter.purchasability=annotated

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