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Analogs

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

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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) 1.55 1.93 -53.04 2 4 1 54 275.438 5 ↓
Hi High (pH 8-9.5) 1.55 0.76 -10.22 1 4 0 49 274.43 5 ↓
Lo Low (pH 4.5-6) 1.55 4.42 -140.7 3 4 2 55 276.446 5 ↓

Analogs

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

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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) 1.55 1.96 -53.43 2 4 1 54 275.438 5 ↓
Hi High (pH 8-9.5) 1.55 0.81 -10.36 1 4 0 49 274.43 5 ↓
Lo Low (pH 4.5-6) 1.55 4.44 -140.96 3 4 2 55 276.446 5 ↓

Analogs

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

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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) 1.55 3.22 -48.16 2 4 1 51 275.438 5 ↓
Mid Mid (pH 6-8) 1.55 1.9 -58.84 2 4 1 54 275.438 5 ↓
Mid Mid (pH 6-8) 1.55 4.38 -143.94 3 4 2 55 276.446 5 ↓

Analogs

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

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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) 1.55 3.24 -49.67 2 4 1 51 275.438 5 ↓
Mid Mid (pH 6-8) 1.55 4.39 -144.22 3 4 2 55 276.446 5 ↓
Mid Mid (pH 6-8) 1.55 0.97 -10.8 1 4 0 49 274.43 5 ↓

Analogs

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

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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) 1.93 3.63 -47.04 2 4 1 51 289.465 6 ↓
Mid Mid (pH 6-8) 1.93 4.78 -144.58 3 4 2 55 290.473 6 ↓
Mid Mid (pH 6-8) 1.93 1.58 -9.96 1 4 0 49 288.457 6 ↓

Analogs

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

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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) 1.93 3.66 -48.35 2 4 1 51 289.465 6 ↓
Mid Mid (pH 6-8) 1.93 1.62 -10.49 1 4 0 49 288.457 6 ↓
Mid Mid (pH 6-8) 1.93 4.79 -144.79 3 4 2 55 290.473 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-(4-methylcyclohexyl)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) 1.32 2.32 -53.92 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.32 4.81 -142.67 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-methyl-N-(4-methylcyclohexyl)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) 1.32 2.35 -54.35 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.32 4.84 -142.93 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1S,2R)-2-methylcyclohexyl]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) 1.79 2.4 -52.9 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.79 4.88 -141.86 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1S,2S)-2-methylcyclohexyl]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) 1.79 2.59 -52.33 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.79 5.07 -141.21 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1R,2R)-2-methylcyclohexyl]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) 1.79 2.59 -52.31 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.79 5.07 -141.23 3 4 2 55 290.473 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1R,2S)-2-methylcyclohexyl]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) 1.79 2.41 -52.78 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.79 4.89 -141.86 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1S,3R)-3-methylcyclohexyl]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) 1.56 2.53 -53.71 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.56 5 -142.16 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1S,3S)-3-methylcyclohexyl]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) 1.56 2.54 -53.59 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.56 4.79 -144.47 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1R,3R)-3-methylcyclohexyl]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) 1.56 2.53 -53.55 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.56 4.77 -144.42 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1R,3S)-3-methylcyclohexyl]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) 1.56 2.76 -53.69 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.56 5 -144.37 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(1S,3R)-3-methylcyclohexyl]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) 1.56 3.81 -48.64 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.56 1.36 -9.9 1 4 0 49 288.457 5 ↓
Mid Mid (pH 6-8) 1.56 4.97 -145.23 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(1S,3S)-3-methylcyclohexyl]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) 1.56 3.57 -48.55 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.56 1.15 -9.9 1 4 0 49 288.457 5 ↓
Mid Mid (pH 6-8) 1.56 2.32 -59 2 4 1 54 289.465 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(1R,3R)-3-methylcyclohexyl]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) 1.56 3.58 -48.61 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.56 4.75 -145.31 3 4 2 55 290.473 5 ↓
Mid Mid (pH 6-8) 1.56 2.27 -59.12 2 4 1 54 289.465 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(1R,3S)-3-methylcyclohexyl]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) 1.56 3.81 -48.71 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.56 2.51 -58.97 2 4 1 54 289.465 5 ↓
Mid Mid (pH 6-8) 1.56 1.33 -10.04 1 4 0 49 288.457 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(1S,2R)-2-methylcyclohexyl]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) 1.79 3.67 -47.81 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.79 2.88 -59.27 2 4 1 54 289.465 5 ↓
Mid Mid (pH 6-8) 1.79 1.71 -9.87 1 4 0 49 288.457 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(1S,2S)-2-methylcyclohexyl]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) 1.79 3.61 -47.67 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.79 2.94 -59.84 2 4 1 54 289.465 5 ↓
Mid Mid (pH 6-8) 1.79 4.78 -144.51 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(1R,2R)-2-methylcyclohexyl]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) 1.79 3.61 -47.62 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.79 3.05 -59.77 2 4 1 54 289.465 5 ↓
Mid Mid (pH 6-8) 1.79 1.88 -9.74 1 4 0 49 288.457 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(1R,2S)-2-methylcyclohexyl]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) 1.79 3.67 -47.83 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.79 2.94 -59.24 2 4 1 54 289.465 5 ↓
Mid Mid (pH 6-8) 1.79 4.83 -144.78 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-(4-methylcyclohexyl)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) 1.32 3.61 -48.9 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.32 2.31 -59.06 2 4 1 54 289.465 5 ↓
Mid Mid (pH 6-8) 1.32 1.14 -9.97 1 4 0 49 288.457 5 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-(4-methylcyclohexyl)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) 1.32 3.86 -50.28 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.32 2.73 -59.17 2 4 1 54 289.465 5 ↓
Mid Mid (pH 6-8) 1.32 5.01 -145.2 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethylcyclohexyl)-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) 2.01 4.48 -48.89 2 4 1 51 303.492 6 ↓
Mid Mid (pH 6-8) 2.01 5.64 -145.38 3 4 2 55 304.5 6 ↓
Mid Mid (pH 6-8) 2.01 1.98 -9.95 1 4 0 49 302.484 6 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-ethylcyclohexyl)-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) 2.01 4.23 -50.89 2 4 1 51 303.492 6 ↓
Mid Mid (pH 6-8) 2.01 3.13 -59.26 2 4 1 54 303.492 6 ↓
Mid Mid (pH 6-8) 2.01 5.39 -146.66 3 4 2 55 304.5 6 ↓

Analogs

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Popular Name: (2S)-N1-cyclohexyl-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-propane-1,2-diamine (2S)-N1-cyclohexyl-N2-[(3R)-1,1-…

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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) 1.88 3.06 -52.44 2 4 1 54 289.465 5 ↓
Hi High (pH 8-9.5) 1.88 1.89 -9.88 1 4 0 49 288.457 5 ↓
Lo Low (pH 4.5-6) 1.88 4.88 -143.26 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: (2R)-N1-cyclohexyl-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-propane-1,2-diamine (2R)-N1-cyclohexyl-N2-[(3R)-1,1-…

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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) 1.88 3.06 -49.38 2 4 1 54 289.465 5 ↓
Hi High (pH 8-9.5) 1.88 2.53 -9.78 1 4 0 49 288.457 5 ↓
Lo Low (pH 4.5-6) 1.88 4.96 -137.11 3 4 2 55 290.473 5 ↓

Parameters Provided:

ring.id = 46759
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 = 46759 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46759&filter.purchasability=annotated

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