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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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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) 0.76 2.66 -65.49 2 6 1 80 305.42 4 ↓
Hi High (pH 8-9.5) 0.76 1.66 -15.73 1 6 0 76 304.412 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) 0.76 2.7 -64.79 2 6 1 80 305.42 4 ↓
Hi High (pH 8-9.5) 0.76 1.65 -16.51 1 6 0 76 304.412 4 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-2,2,6,6-tetramethyl-piperidin-4-amine N-[(3R)-1,1-dioxothian-3-yl]-2,2…

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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 1.96 -42.32 3 4 1 63 289.465 2 ↓
Mid Mid (pH 6-8) 1.68 2.98 -119.99 4 4 2 67 290.473 2 ↓

Analogs

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Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-2,2,6,6-tetramethyl-piperidin-4-amine N-[(3S)-1,1-dioxothian-3-yl]-2,2…

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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 1.97 -42.92 3 4 1 63 289.465 2 ↓
Mid Mid (pH 6-8) 1.68 3 -120.01 4 4 2 67 290.473 2 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1-propyl-piperidin-4-amine N-[(3R)-1,1-dioxothian-3-yl]-1-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) 1.19 3.31 -43.33 2 4 1 51 275.438 4 ↓
Lo Low (pH 4.5-6) 1.19 4.31 -123.62 3 4 2 55 276.446 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1-propyl-piperidin-4-amine N-[(3S)-1,1-dioxothian-3-yl]-1-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) 1.19 3.29 -44.08 2 4 1 51 275.438 4 ↓
Lo Low (pH 4.5-6) 1.19 4.35 -121.91 3 4 2 55 276.446 4 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1-ethylsulfonyl-piperidin-4-amine N-[(3R)-1,1-dioxothian-3-yl]-1-e…

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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) 0.06 0.4 -65.91 2 6 1 88 325.476 4 ↓
Mid Mid (pH 6-8) 0.06 -0.6 -18.87 1 6 0 84 324.468 4 ↓

Analogs

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Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1-ethylsulfonyl-piperidin-4-amine N-[(3S)-1,1-dioxothian-3-yl]-1-e…

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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) 0.06 0.36 -70.06 2 6 1 88 325.476 4 ↓
Mid Mid (pH 6-8) 0.06 -0.66 -18.8 1 6 0 84 324.468 4 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1-methylsulfonyl-piperidin-4-amine N-[(3R)-1,1-dioxothian-3-yl]-1-m…

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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) -0.32 -0.5 -65.8 2 6 1 88 311.449 3 ↓
Mid Mid (pH 6-8) -0.32 -1.51 -19.12 1 6 0 84 310.441 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1-methylsulfonyl-piperidin-4-amine N-[(3S)-1,1-dioxothian-3-yl]-1-m…

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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) -0.32 -0.45 -64 2 6 1 88 311.449 3 ↓
Mid Mid (pH 6-8) -0.32 -1.5 -20.81 1 6 0 84 310.441 3 ↓

Analogs

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Popular Name: 2-[4-[[(3R)-1,1-dioxothian-3-yl]amino]-1-piperidyl]-N-methyl-acetamide 2-[4-[[(3R)-1,1-dioxothian-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) -0.08 -0.89 -58.62 3 6 1 83 304.436 4 ↓
Hi High (pH 8-9.5) -0.08 0.27 -48.95 3 6 1 80 304.436 4 ↓
Hi High (pH 8-9.5) -0.08 -1.9 -16.53 2 6 0 79 303.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3S)-1,1-dioxothian-3-yl]amino]-1-piperidyl]-N-methyl-acetamide 2-[4-[[(3S)-1,1-dioxothian-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) -0.08 -0.85 -57.73 3 6 1 83 304.436 4 ↓
Hi High (pH 8-9.5) -0.08 0.26 -51.66 3 6 1 80 304.436 4 ↓
Hi High (pH 8-9.5) -0.08 -1.92 -19.49 2 6 0 79 303.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3S)-1,1-dioxothian-3-yl]amino]-1-piperidyl]acetamide 2-[4-[[(3S)-1,1-dioxothian-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) -0.96 -2.38 -57.69 4 6 1 97 290.409 4 ↓
Hi High (pH 8-9.5) -0.96 -1.21 -47.66 4 6 1 94 290.409 4 ↓
Hi High (pH 8-9.5) -0.96 -3.41 -16.78 3 6 0 93 289.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3R)-1,1-dioxothian-3-yl]amino]-1-piperidyl]acetamide 2-[4-[[(3R)-1,1-dioxothian-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) -0.96 -2.34 -59.16 4 6 1 97 290.409 4 ↓
Hi High (pH 8-9.5) -0.96 -3.4 -17.38 3 6 0 93 289.401 4 ↓
Hi High (pH 8-9.5) -0.96 -1.22 -49.19 4 6 1 94 290.409 4 ↓

Analogs

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Popular Name: 1-[4-[[(3R)-1,1-dioxothian-3-yl]amino]-1-piperidyl]-2-methoxy-ethanone 1-[4-[[(3R)-1,1-dioxothian-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) -0.39 2.05 -70.85 2 6 1 80 305.42 4 ↓
Mid Mid (pH 6-8) -0.39 1.06 -20.53 1 6 0 76 304.412 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(3S)-1,1-dioxothian-3-yl]amino]-1-piperidyl]-2-methoxy-ethanone 1-[4-[[(3S)-1,1-dioxothian-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) -0.39 2.1 -70.27 2 6 1 80 305.42 4 ↓
Mid Mid (pH 6-8) -0.39 1.05 -20.02 1 6 0 76 304.412 4 ↓

Analogs

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Popular Name: 1-[4-[[(3R)-1,1-dioxothian-3-yl]amino]-1-piperidyl]-2,2-dimethyl-propan-1-one 1-[4-[[(3R)-1,1-dioxothian-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) 1.33 3.33 -68.01 2 5 1 71 317.475 3 ↓
Mid Mid (pH 6-8) 1.33 2.33 -17.5 1 5 0 66 316.467 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(3S)-1,1-dioxothian-3-yl]amino]-1-piperidyl]-2,2-dimethyl-propan-1-one 1-[4-[[(3S)-1,1-dioxothian-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) 1.33 3.4 -67.5 2 5 1 71 317.475 3 ↓
Mid Mid (pH 6-8) 1.33 2.39 -16.88 1 5 0 66 316.467 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(3R)-1,1-dioxothian-3-yl]amino]-1-piperidyl]-2-methyl-propan-1-one 1-[4-[[(3R)-1,1-dioxothian-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) 0.75 3.17 -67.34 2 5 1 71 303.448 3 ↓
Mid Mid (pH 6-8) 0.75 2.17 -17.13 1 5 0 66 302.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(3S)-1,1-dioxothian-3-yl]amino]-1-piperidyl]-2-methyl-propan-1-one 1-[4-[[(3S)-1,1-dioxothian-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) 0.75 3.13 -66.83 2 5 1 71 303.448 3 ↓
Mid Mid (pH 6-8) 0.75 2.1 -19.21 1 5 0 66 302.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1-propylsulfonyl-piperidin-4-amine N-[(3R)-1,1-dioxothian-3-yl]-1-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) 0.56 1.2 -65.99 2 6 1 88 339.503 5 ↓
Mid Mid (pH 6-8) 0.56 0.2 -18.7 1 6 0 84 338.495 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1-propylsulfonyl-piperidin-4-amine N-[(3S)-1,1-dioxothian-3-yl]-1-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) 0.56 1.24 -64.13 2 6 1 88 339.503 5 ↓
Mid Mid (pH 6-8) 0.56 0.19 -20.45 1 6 0 84 338.495 5 ↓

Analogs

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Popular Name: 1-butyl-N-[(3R)-1,1-dioxothian-3-yl]piperidin-4-amine 1-butyl-N-[(3R)-1,1-dioxothian-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) 1.75 4.08 -44.06 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.75 2.85 -54.1 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.75 5.09 -124.85 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: 1-butyl-N-[(3S)-1,1-dioxothian-3-yl]piperidin-4-amine 1-butyl-N-[(3S)-1,1-dioxothian-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) 1.75 4.08 -44.85 2 4 1 51 289.465 5 ↓
Mid Mid (pH 6-8) 1.75 2.9 -54.09 2 4 1 54 289.465 5 ↓
Lo Low (pH 4.5-6) 1.75 5.13 -123.05 3 4 2 55 290.473 5 ↓

Analogs

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Popular Name: 1-tert-butyl-N-[(3R)-1,1-dioxothian-3-yl]piperidin-4-amine 1-tert-butyl-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) 1.49 3.3 -40.35 2 4 1 51 289.465 3 ↓
Lo Low (pH 4.5-6) 1.49 4.31 -121.7 3 4 2 55 290.473 3 ↓

Analogs

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Popular Name: 1-tert-butyl-N-[(3S)-1,1-dioxothian-3-yl]piperidin-4-amine 1-tert-butyl-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) 1.49 3.29 -40.98 2 4 1 51 289.465 3 ↓
Lo Low (pH 4.5-6) 1.49 4.3 -121.71 3 4 2 55 290.473 3 ↓

Analogs

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Popular Name: N-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-N,1-dimethyl-piperidin-4-amine N-[(3S)-3-(aminomethyl)-1,1-diox…

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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) -0.57 0.58 -103.8 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.57 0.23 -46.46 3 5 1 68 290.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-N,1-dimethyl-piperidin-4-amine N-[(3R)-3-(aminomethyl)-1,1-diox…

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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) -0.57 0.56 -106.3 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.57 -0.14 -47.43 3 5 1 68 290.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-1-ethyl-N-methyl-piperidin-4-amine N-[(3S)-3-(aminomethyl)-1,1-diox…

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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) -0.20 1.24 -103.78 4 5 2 69 305.488 4 ↓
Hi High (pH 8-9.5) -0.20 0.89 -45.62 3 5 1 68 304.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-1-ethyl-N-methyl-piperidin-4-amine N-[(3R)-3-(aminomethyl)-1,1-diox…

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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) -0.20 1.28 -104.03 4 5 2 69 305.488 4 ↓
Hi High (pH 8-9.5) -0.20 0.6 -45.75 3 5 1 68 304.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-1,1-dioxothian-3-yl]amino]piperidine-1-carboxamide 4-[[(3S)-1,1-dioxothian-3-yl]ami…

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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) -0.42 -0.68 -66.64 4 6 1 97 276.382 2 ↓
Hi High (pH 8-9.5) -0.42 -1.71 -18.7 3 6 0 93 275.374 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-1,1-dioxothian-3-yl]amino]piperidine-1-carboxamide 4-[[(3R)-1,1-dioxothian-3-yl]ami…

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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) -0.42 -0.65 -65.4 4 6 1 97 276.382 2 ↓
Hi High (pH 8-9.5) -0.42 -1.67 -20.03 3 6 0 93 275.374 2 ↓

Analogs

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Popular Name: (2R,4S,5R)-N-[(3R)-1,1-dioxothian-3-yl]-1,2,5-trimethyl-piperidin-4-amine (2R,4S,5R)-N-[(3R)-1,1-dioxothia…

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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 3.08 -41.79 2 4 1 51 275.438 2 ↓
Lo Low (pH 4.5-6) 1.11 4.15 -117.3 3 4 2 55 276.446 2 ↓

Analogs

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Popular Name: (2S,4S,5R)-N-[(3R)-1,1-dioxothian-3-yl]-1,2,5-trimethyl-piperidin-4-amine (2S,4S,5R)-N-[(3R)-1,1-dioxothia…

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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 3.49 -43.03 2 4 1 51 275.438 2 ↓
Lo Low (pH 4.5-6) 1.11 4.26 -121.83 3 4 2 55 276.446 2 ↓

Analogs

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Popular Name: (2R,4R,5R)-N-[(3R)-1,1-dioxothian-3-yl]-1,2,5-trimethyl-piperidin-4-amine (2R,4R,5R)-N-[(3R)-1,1-dioxothia…

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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 2.85 -42.81 2 4 1 51 275.438 2 ↓
Lo Low (pH 4.5-6) 1.11 3.7 -118.85 3 4 2 55 276.446 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,5R)-N-[(3R)-1,1-dioxothian-3-yl]-1,2,5-trimethyl-piperidin-4-amine (2S,4R,5R)-N-[(3R)-1,1-dioxothia…

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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 3.17 -42.51 2 4 1 51 275.438 2 ↓
Lo Low (pH 4.5-6) 1.11 4.04 -119.5 3 4 2 55 276.446 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3R)-1,1-dioxothian-3-yl]amino]-1-piperidyl]-N,N-dimethyl-acetamide 2-[4-[[(3R)-1,1-dioxothian-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) -0.78 0.99 -58.9 2 6 1 74 318.463 4 ↓
Hi High (pH 8-9.5) -0.78 2.2 -48.62 2 6 1 71 318.463 4 ↓
Hi High (pH 8-9.5) -0.78 -0.03 -16.75 1 6 0 70 317.455 4 ↓

Analogs

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Popular Name: 2-[4-[[(3S)-1,1-dioxothian-3-yl]amino]-1-piperidyl]-N,N-dimethyl-acetamide 2-[4-[[(3S)-1,1-dioxothian-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) -0.78 1.03 -57.9 2 6 1 74 318.463 4 ↓
Hi High (pH 8-9.5) -0.78 -0.03 -19.81 1 6 0 70 317.455 4 ↓
Hi High (pH 8-9.5) -0.78 2.18 -51.36 2 6 1 71 318.463 4 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1-(3-methylbut-2-enyl)piperidin-4-amine N-[(3R)-1,1-dioxothian-3-yl]-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) 1.98 4.56 -43.3 2 4 1 51 301.476 4 ↓
Lo Low (pH 4.5-6) 1.98 5.53 -124.9 3 4 2 55 302.484 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1-(3-methylbut-2-enyl)piperidin-4-amine N-[(3S)-1,1-dioxothian-3-yl]-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) 1.98 4.56 -44.27 2 4 1 51 301.476 4 ↓
Lo Low (pH 4.5-6) 1.98 5.59 -122.83 3 4 2 55 302.484 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1-prop-2-ynyl-piperidin-4-amine N-[(3R)-1,1-dioxothian-3-yl]-1-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) 0.47 1.83 -56.18 2 4 1 54 271.406 3 ↓
Hi High (pH 8-9.5) 0.47 0.82 -11.39 1 4 0 49 270.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1-prop-2-ynyl-piperidin-4-amine N-[(3S)-1,1-dioxothian-3-yl]-1-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) 0.47 1.88 -55.88 2 4 1 54 271.406 3 ↓
Hi High (pH 8-9.5) 0.47 0.81 -13.22 1 4 0 49 270.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-[(3S)-1,1-dioxothian-3-yl]-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) 1.23 1.87 -57.95 2 4 1 54 315.381 4 ↓
Mid Mid (pH 6-8) 1.23 0.84 -12.7 1 4 0 49 314.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-[(3R)-1,1-dioxothian-3-yl]-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) 1.23 1.89 -57.18 2 4 1 54 315.381 4 ↓
Mid Mid (pH 6-8) 1.23 0.85 -13.77 1 4 0 49 314.373 4 ↓

Parameters Provided:

ring.id = 286340
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 = 286340 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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