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Analogs

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Popular Name: N-benzyl-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-benzyl-N'-[(3R)-1,1-dioxothiol…

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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) 1.05 1.43 -11.56 1 4 0 49 282.409 6 ↓
Mid Mid (pH 6-8) 1.05 3.75 -51.42 2 4 1 51 283.417 6 ↓
Lo Low (pH 4.5-6) 1.05 2.61 -60.96 2 4 1 54 283.417 6 ↓

Analogs

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Popular Name: N-benzyl-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-benzyl-N'-[(3S)-1,1-dioxothiol…

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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) 1.05 1.46 -12.18 1 4 0 49 282.409 6 ↓
Mid Mid (pH 6-8) 1.05 3.79 -52.63 2 4 1 51 283.417 6 ↓
Lo Low (pH 4.5-6) 1.05 2.6 -60.98 2 4 1 54 283.417 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-(p-tolylmethyl)ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 2.1 -11.46 1 4 0 49 296.436 6 ↓
Mid Mid (pH 6-8) 1.50 4.42 -51.42 2 4 1 51 297.444 6 ↓
Lo Low (pH 4.5-6) 1.50 3.27 -60.93 2 4 1 54 297.444 6 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-(p-tolylmethyl)ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 2.14 -12.22 1 4 0 49 296.436 6 ↓
Mid Mid (pH 6-8) 1.50 4.45 -52.74 2 4 1 51 297.444 6 ↓
Lo Low (pH 4.5-6) 1.50 5.6 -148.79 3 4 2 55 298.452 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.19 1.49 -12.56 1 4 0 49 300.399 6 ↓
Mid Mid (pH 6-8) 1.19 3.83 -55.63 2 4 1 51 301.407 6 ↓
Lo Low (pH 4.5-6) 1.19 2.68 -63.7 2 4 1 54 301.407 6 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.19 1.53 -13.43 1 4 0 49 300.399 6 ↓
Mid Mid (pH 6-8) 1.19 3.84 -57.13 2 4 1 51 301.407 6 ↓
Lo Low (pH 4.5-6) 1.19 2.67 -62.94 2 4 1 54 301.407 6 ↓

Analogs

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Popular Name: N-benzyl-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-ethane-1,2-diamine N-benzyl-N'-[(3R)-1,1-dioxothiol…

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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 2.32 -11.22 1 4 0 49 296.436 7 ↓
Mid Mid (pH 6-8) 1.42 3.49 -59.77 2 4 1 54 297.444 7 ↓
Mid Mid (pH 6-8) 1.42 4.46 -49.3 2 4 1 51 297.444 7 ↓

Analogs

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Popular Name: N-benzyl-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-ethane-1,2-diamine N-benzyl-N'-[(3S)-1,1-dioxothiol…

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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 2.36 -12.12 1 4 0 49 296.436 7 ↓
Mid Mid (pH 6-8) 1.42 4.46 -51.39 2 4 1 51 297.444 7 ↓
Mid Mid (pH 6-8) 1.42 3.5 -59.66 2 4 1 54 297.444 7 ↓

Analogs

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Popular Name: N'-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N'-benzyl-N-[(3R)-1,1-dioxothiol…

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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) 1.05 2.55 -56.09 2 4 1 54 283.417 6 ↓
Hi High (pH 8-9.5) 1.05 1.18 -11.49 1 4 0 49 282.409 6 ↓
Lo Low (pH 4.5-6) 1.05 5.02 -145.33 3 4 2 55 284.425 6 ↓

Analogs

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Popular Name: N'-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N'-benzyl-N-[(3S)-1,1-dioxothiol…

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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) 1.05 2.79 -56.27 2 4 1 54 283.417 6 ↓
Hi High (pH 8-9.5) 1.05 1.43 -11.8 1 4 0 49 282.409 6 ↓
Lo Low (pH 4.5-6) 1.05 5.05 -147.28 3 4 2 55 284.425 6 ↓

Analogs

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Popular Name: N-[(3-chlorophenyl)methyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(3-chlorophenyl)methyl]-N'-[(…

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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) 1.70 1.94 -11.87 1 4 0 49 316.854 6 ↓
Mid Mid (pH 6-8) 1.70 4.28 -54.64 2 4 1 51 317.862 6 ↓
Lo Low (pH 4.5-6) 1.70 3.12 -62.61 2 4 1 54 317.862 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(3-chlorophenyl)methyl]-N'-[(…

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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) 1.70 1.97 -12.73 1 4 0 49 316.854 6 ↓
Mid Mid (pH 6-8) 1.70 4.29 -56.1 2 4 1 51 317.862 6 ↓
Lo Low (pH 4.5-6) 1.70 3.11 -62.1 2 4 1 54 317.862 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 0.71 -12.92 1 5 0 59 312.435 7 ↓
Mid Mid (pH 6-8) 1.10 3.04 -54.52 2 5 1 60 313.443 7 ↓
Lo Low (pH 4.5-6) 1.10 1.89 -63.28 2 5 1 63 313.443 7 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 0.76 -13.55 1 5 0 59 312.435 7 ↓
Mid Mid (pH 6-8) 1.10 3.08 -55.79 2 5 1 60 313.443 7 ↓
Lo Low (pH 4.5-6) 1.10 1.9 -63.37 2 5 1 63 313.443 7 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methoxyphenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 0.99 -12.76 1 5 0 59 312.435 7 ↓
Mid Mid (pH 6-8) 1.05 3.35 -48.13 2 5 1 60 313.443 7 ↓
Lo Low (pH 4.5-6) 1.05 2.17 -60.32 2 5 1 63 313.443 7 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methoxyphenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 0.83 -13.48 1 5 0 59 312.435 7 ↓
Mid Mid (pH 6-8) 1.05 3.18 -49.23 2 5 1 60 313.443 7 ↓
Lo Low (pH 4.5-6) 1.05 1.97 -60.11 2 5 1 63 313.443 7 ↓

Analogs

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Popular Name: N-[(3-bromophenyl)methyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(3-bromophenyl)methyl]-N'-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 2.04 -11.86 1 4 0 49 361.305 6 ↓
Mid Mid (pH 6-8) 1.83 4.39 -54.75 2 4 1 51 362.313 6 ↓
Lo Low (pH 4.5-6) 1.83 3.22 -62.69 2 4 1 54 362.313 6 ↓

Analogs

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Popular Name: N-[(3-bromophenyl)methyl]-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(3-bromophenyl)methyl]-N'-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 2.07 -12.62 1 4 0 49 361.305 6 ↓
Mid Mid (pH 6-8) 1.83 4.39 -56.2 2 4 1 51 362.313 6 ↓
Lo Low (pH 4.5-6) 1.83 5.54 -152.82 3 4 2 55 363.321 6 ↓

Analogs

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Popular Name: N-[(2-bromophenyl)methyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(2-bromophenyl)methyl]-N'-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 2.2 -11.85 1 4 0 49 361.305 6 ↓
Mid Mid (pH 6-8) 1.81 4.37 -47.89 2 4 1 51 362.313 6 ↓
Lo Low (pH 4.5-6) 1.81 5.54 -142.31 3 4 2 55 363.321 6 ↓

Analogs

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Popular Name: N-[(2-bromophenyl)methyl]-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(2-bromophenyl)methyl]-N'-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 1.99 -12.66 1 4 0 49 361.305 6 ↓
Mid Mid (pH 6-8) 1.81 4.37 -49.92 2 4 1 51 362.313 6 ↓
Lo Low (pH 4.5-6) 1.81 3.13 -59.69 2 4 1 54 362.313 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.16 1.32 -12.65 1 4 0 49 300.399 6 ↓
Mid Mid (pH 6-8) 1.16 3.66 -49.63 2 4 1 51 301.407 6 ↓
Lo Low (pH 4.5-6) 1.16 4.82 -145.76 3 4 2 55 302.415 6 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.16 1.51 -13.77 1 4 0 49 300.399 6 ↓
Mid Mid (pH 6-8) 1.16 3.84 -51.17 2 4 1 51 301.407 6 ↓
Lo Low (pH 4.5-6) 1.16 2.66 -60.05 2 4 1 54 301.407 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-(o-tolylmethyl)ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 2.14 -11.65 1 4 0 49 296.436 6 ↓
Mid Mid (pH 6-8) 1.45 4.38 -51.41 2 4 1 51 297.444 6 ↓
Lo Low (pH 4.5-6) 1.45 3.32 -62.52 2 4 1 54 297.444 6 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-(o-tolylmethyl)ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 2.47 -12.07 1 4 0 49 296.436 6 ↓
Mid Mid (pH 6-8) 1.45 4.45 -52.4 2 4 1 51 297.444 6 ↓
Lo Low (pH 4.5-6) 1.45 5.6 -150.07 3 4 2 55 298.452 6 ↓

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(4-chlorophenyl)methyl]-N'-[(…

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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) 1.72 1.94 -11.75 1 4 0 49 316.854 6 ↓
Mid Mid (pH 6-8) 1.72 4.27 -56.02 2 4 1 51 317.862 6 ↓
Lo Low (pH 4.5-6) 1.72 3.11 -63.06 2 4 1 54 317.862 6 ↓

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(4-chlorophenyl)methyl]-N'-[(…

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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) 1.72 1.98 -12.4 1 4 0 49 316.854 6 ↓
Mid Mid (pH 6-8) 1.72 4.31 -57.37 2 4 1 51 317.862 6 ↓
Lo Low (pH 4.5-6) 1.72 3.12 -63.12 2 4 1 54 317.862 6 ↓

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(2-chlorophenyl)methyl]-N'-[(…

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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) 1.68 2.02 -11.93 1 4 0 49 316.854 6 ↓
Mid Mid (pH 6-8) 1.68 4.27 -48.11 2 4 1 51 317.862 6 ↓
Lo Low (pH 4.5-6) 1.68 3.2 -59.4 2 4 1 54 317.862 6 ↓

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(2-chlorophenyl)methyl]-N'-[(…

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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) 1.68 1.91 -12.76 1 4 0 49 316.854 6 ↓
Mid Mid (pH 6-8) 1.68 4.27 -50.17 2 4 1 51 317.862 6 ↓
Lo Low (pH 4.5-6) 1.68 3.05 -59.65 2 4 1 54 317.862 6 ↓

Analogs

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Popular Name: N-[(4-bromophenyl)methyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(4-bromophenyl)methyl]-N'-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 2.04 -11.69 1 4 0 49 361.305 6 ↓
Mid Mid (pH 6-8) 1.86 4.38 -56.26 2 4 1 51 362.313 6 ↓
Lo Low (pH 4.5-6) 1.86 3.21 -63.1 2 4 1 54 362.313 6 ↓

Analogs

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Popular Name: N-[(4-bromophenyl)methyl]-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(4-bromophenyl)methyl]-N'-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 2.08 -12.38 1 4 0 49 361.305 6 ↓
Mid Mid (pH 6-8) 1.86 4.41 -57.61 2 4 1 51 362.313 6 ↓
Lo Low (pH 4.5-6) 1.86 3.23 -63.13 2 4 1 54 362.313 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 0.73 -13.1 1 5 0 59 312.435 7 ↓
Mid Mid (pH 6-8) 1.08 3.05 -52.87 2 5 1 60 313.443 7 ↓
Lo Low (pH 4.5-6) 1.08 1.91 -62.79 2 5 1 63 313.443 7 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 0.76 -13.95 1 5 0 59 312.435 7 ↓
Mid Mid (pH 6-8) 1.08 3.09 -54.28 2 5 1 60 313.443 7 ↓
Lo Low (pH 4.5-6) 1.08 1.9 -62.2 2 5 1 63 313.443 7 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.21 1.48 -12.33 1 4 0 49 300.399 6 ↓
Mid Mid (pH 6-8) 1.21 3.82 -57.12 2 4 1 51 301.407 6 ↓
Lo Low (pH 4.5-6) 1.21 2.66 -63.99 2 4 1 54 301.407 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-N-methyl-ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.21 1.53 -13.06 1 4 0 49 300.399 6 ↓
Mid Mid (pH 6-8) 1.21 3.85 -58.44 2 4 1 51 301.407 6 ↓
Lo Low (pH 4.5-6) 1.21 2.67 -64.07 2 4 1 54 301.407 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-(m-tolylmethyl)ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 2.1 -11.7 1 4 0 49 296.436 6 ↓
Mid Mid (pH 6-8) 1.47 4.43 -51.56 2 4 1 51 297.444 6 ↓
Lo Low (pH 4.5-6) 1.47 3.27 -61.11 2 4 1 54 297.444 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-(m-tolylmethyl)ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 2.13 -12.22 1 4 0 49 296.436 6 ↓
Mid Mid (pH 6-8) 1.47 4.45 -52.81 2 4 1 51 297.444 6 ↓
Lo Low (pH 4.5-6) 1.47 3.28 -61.18 2 4 1 54 297.444 6 ↓

Parameters Provided:

ring.id = 48144
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 = 48144 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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