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Analogs

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Popular Name: (3S)-1,1-dioxo-3-piperazin-1-yl-thiane-3-carboxylic (3S)-1,1-dioxo-3-piperazin-1-yl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.23 0.01 -75.54 2 6 0 94 262.331 2 ↓
Hi High (pH 8-9.5) -3.23 -1.33 -55.64 1 6 -1 90 261.323 2 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-3-piperazin-1-yl-thiane-3-carboxylic (3R)-1,1-dioxo-3-piperazin-1-yl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.23 1.16 -53.3 2 6 0 94 262.331 2 ↓
Hi High (pH 8-9.5) -3.23 -0.21 -49.65 1 6 -1 90 261.323 2 ↓

Analogs

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Popular Name: [(3S)-3-(4-methylpiperazin-1-yl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4-methylpiperazin-1-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.10 -0.5 -114.34 4 5 2 69 263.407 2 ↓
Hi High (pH 8-9.5) -1.10 -3.13 -9.3 2 5 0 67 261.391 2 ↓
Mid Mid (pH 6-8) -1.10 -2.71 -51.69 3 5 1 68 262.399 2 ↓

Analogs

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Popular Name: [(3R)-3-(4-methylpiperazin-1-yl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4-methylpiperazin-1-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.10 -0.58 -117.8 4 5 2 69 263.407 2 ↓
Hi High (pH 8-9.5) -1.10 -3.54 -10.61 2 5 0 67 261.391 2 ↓
Mid Mid (pH 6-8) -1.10 -2.71 -51.7 3 5 1 68 262.399 2 ↓

Analogs

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Popular Name: [(3S)-3-(4-ethylpiperazin-1-yl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4-ethylpiperazin-1-yl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.72 0.18 -113.95 4 5 2 69 277.434 3 ↓
Hi High (pH 8-9.5) -0.72 -2.76 -10.44 2 5 0 67 275.418 3 ↓
Mid Mid (pH 6-8) -0.72 -1.94 -51.65 3 5 1 68 276.426 3 ↓

Analogs

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Popular Name: [(3R)-3-(4-ethylpiperazin-1-yl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4-ethylpiperazin-1-yl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.72 0.35 -108.22 4 5 2 69 277.434 3 ↓
Hi High (pH 8-9.5) -0.72 -2.73 -9.31 2 5 0 67 275.418 3 ↓
Mid Mid (pH 6-8) -0.72 -1.91 -46.24 3 5 1 68 276.426 3 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.18 -1.52 -55.72 3 5 1 68 330.396 4 ↓
Hi High (pH 8-9.5) -0.18 -2.17 -12.81 2 5 0 67 329.388 4 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.18 -1.44 -56.48 3 5 1 68 330.396 4 ↓
Hi High (pH 8-9.5) -0.18 -1.78 -10.94 2 5 0 67 329.388 4 ↓

Analogs

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Popular Name: [(3S)-3-(4-isopropylpiperazin-1-yl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4-isopropylpiperazin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.43 0.69 -113.39 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.43 -2.4 -10.12 2 5 0 67 289.445 3 ↓
Mid Mid (pH 6-8) -0.43 -1.58 -51.7 3 5 1 68 290.453 3 ↓

Analogs

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Popular Name: [(3R)-3-(4-isopropylpiperazin-1-yl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4-isopropylpiperazin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.43 0.86 -108.14 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.43 -2.37 -8.98 2 5 0 67 289.445 3 ↓
Mid Mid (pH 6-8) -0.43 -1.56 -46.26 3 5 1 68 290.453 3 ↓

Analogs

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Popular Name: [(3S)-3-(4-tert-butylpiperazin-1-yl)-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-(4-tert-butylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.08 0.91 -113.44 4 5 2 69 305.488 3 ↓
Hi High (pH 8-9.5) 0.08 -1.48 -8.86 2 5 0 67 303.472 3 ↓
Mid Mid (pH 6-8) 0.08 -1.07 -51.66 3 5 1 68 304.48 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4-tert-butylpiperazin-1-yl)-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-(4-tert-butylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.08 0.84 -116.9 4 5 2 69 305.488 3 ↓
Hi High (pH 8-9.5) 0.08 -1.89 -10.14 2 5 0 67 303.472 3 ↓
Mid Mid (pH 6-8) 0.08 -1.07 -51.62 3 5 1 68 304.48 3 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.11 1.31 -114.2 4 5 2 69 305.488 4 ↓
Hi High (pH 8-9.5) 0.11 1.22 -38.46 3 5 1 68 304.48 4 ↓
Hi High (pH 8-9.5) 0.11 -0.9 -8.72 2 5 0 67 303.472 4 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.11 1.33 -114.41 4 5 2 69 305.488 4 ↓
Hi High (pH 8-9.5) 0.11 -0.89 -8.67 2 5 0 67 303.472 4 ↓
Hi High (pH 8-9.5) 0.11 -0.62 -51.62 3 5 1 68 304.48 4 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.11 1.32 -108.6 4 5 2 69 305.488 4 ↓
Hi High (pH 8-9.5) 0.11 -0.95 -9.05 2 5 0 67 303.472 4 ↓
Hi High (pH 8-9.5) 0.11 -0.46 -46.25 3 5 1 68 304.48 4 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.11 1.3 -108.54 4 5 2 69 305.488 4 ↓
Hi High (pH 8-9.5) 0.11 -0.95 -9.03 2 5 0 67 303.472 4 ↓
Hi High (pH 8-9.5) 0.11 -0.44 -46.16 3 5 1 68 304.48 4 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.02 1.72 -110.88 4 5 2 69 305.488 4 ↓
Hi High (pH 8-9.5) 0.02 1.31 -47.32 3 5 1 68 304.48 4 ↓
Hi High (pH 8-9.5) 0.02 -0.99 -9.12 2 5 0 67 303.472 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.02 1.78 -110.73 4 5 2 69 305.488 4 ↓
Hi High (pH 8-9.5) 0.02 -0.31 -46.31 3 5 1 68 304.48 4 ↓
Hi High (pH 8-9.5) 0.02 0.91 -44.4 3 5 1 68 304.48 4 ↓

Analogs

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Popular Name: 2-[4-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]piperazin-1-yl]-N,N-dimethyl-ethanamine 2-[4-[(3S)-3-(aminomethyl)-1,1-d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.07 -0.67 -99.76 4 6 2 73 320.503 5 ↓
Hi High (pH 8-9.5) -1.07 -1.48 -42.41 3 6 1 71 319.495 5 ↓

Analogs

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Popular Name: 2-[4-[(3R)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]piperazin-1-yl]-N,N-dimethyl-ethanamine 2-[4-[(3R)-3-(aminomethyl)-1,1-d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.07 -0.64 -95.34 4 6 2 73 320.503 5 ↓
Hi High (pH 8-9.5) -1.07 -1.45 -42.63 3 6 1 71 319.495 5 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.73 -3.71 -63.37 3 7 1 102 326.464 3 ↓
Hi High (pH 8-9.5) -1.73 -4.09 -17.87 2 7 0 101 325.456 3 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.73 -3.68 -59.24 3 7 1 102 326.464 3 ↓
Hi High (pH 8-9.5) -1.73 -4.16 -19.64 2 7 0 101 325.456 3 ↓

Analogs

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Popular Name: [(3S)-3-[(3R)-3,4-dimethylpiperazin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3R)-3,4-dimethylpipera…

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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) -0.77 0.13 -107.07 4 5 2 69 277.434 2 ↓
Hi High (pH 8-9.5) -0.77 -2.57 -9.59 2 5 0 67 275.418 2 ↓
Mid Mid (pH 6-8) -0.77 -2.17 -46.54 3 5 1 68 276.426 2 ↓

Analogs

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Popular Name: [(3S)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3S)-3,4-dimethylpipera…

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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) -0.77 0 -113.01 4 5 2 69 277.434 2 ↓
Hi High (pH 8-9.5) -0.77 -2.97 -10.54 2 5 0 67 275.418 2 ↓
Mid Mid (pH 6-8) -0.77 -2.14 -51.91 3 5 1 68 276.426 2 ↓

Analogs

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Popular Name: [(3S)-3-[(3S)-4-ethyl-3-methyl-piperazin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3S)-4-ethyl-3-methyl-p…

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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) -0.40 0.67 -112.35 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.40 -2.2 -10.45 2 5 0 67 289.445 3 ↓
Mid Mid (pH 6-8) -0.40 -1.5 -52 3 5 1 68 290.453 3 ↓

Analogs

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Popular Name: [(3S)-3-[(3R)-3-ethyl-4-methyl-piperazin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3R)-3-ethyl-4-methyl-p…

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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) -0.24 0.7 -107.86 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.24 0.3 -46.86 3 5 1 68 290.453 3 ↓
Hi High (pH 8-9.5) -0.24 -2.01 -9.4 2 5 0 67 289.445 3 ↓

Analogs

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Popular Name: [(3S)-3-[(3S)-3-ethyl-4-methyl-piperazin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(3S)-3-ethyl-4-methyl-p…

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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) -0.24 0.92 -109.38 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.24 0.46 -40.55 3 5 1 68 290.453 3 ↓
Hi High (pH 8-9.5) -0.24 -2.38 -10.57 2 5 0 67 289.445 3 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxo-3-(3,3,4-trimethylpiperazin-1-yl)thian-3-yl]methanamine [(3S)-1,1-dioxo-3-(3,3,4-trimeth…

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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) -0.29 0.78 -105.93 4 5 2 69 291.461 2 ↓
Hi High (pH 8-9.5) -0.29 -2.22 -8.92 2 5 0 67 289.445 2 ↓
Mid Mid (pH 6-8) -0.29 -1.47 -47.28 3 5 1 68 290.453 2 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-3-piperazin-1-yl-thiane-3-carboxamide (3S)-1,1-dioxo-3-piperazin-1-yl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.77 -3.1 -61.03 4 6 1 97 262.355 2 ↓
Hi High (pH 8-9.5) -1.77 -4.43 -19.91 3 6 0 93 261.347 2 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-3-piperazin-1-yl-thiane-3-carboxamide (3R)-1,1-dioxo-3-piperazin-1-yl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.77 -3.11 -60.99 4 6 1 97 262.355 2 ↓
Hi High (pH 8-9.5) -1.77 -4.46 -20 3 6 0 93 261.347 2 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.64 0.26 -62.59 2 6 1 80 277.366 3 ↓
Hi High (pH 8-9.5) -0.64 -1.07 -16.52 1 6 0 76 276.358 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) -0.64 1.42 -49.89 2 6 1 80 277.366 3 ↓
Hi High (pH 8-9.5) -0.64 0.08 -12.93 1 6 0 76 276.358 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.26 1.19 -62.61 2 6 1 80 291.393 4 ↓
Hi High (pH 8-9.5) -0.26 -0.14 -16.41 1 6 0 76 290.385 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.26 2.35 -49.87 2 6 1 80 291.393 4 ↓
Hi High (pH 8-9.5) -0.26 1.02 -12.69 1 6 0 76 290.385 4 ↓

Parameters Provided:

ring.id = 286584
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 = 286584 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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