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Analogs

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Popular Name: (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[2-(3,4-dimethoxyphenyl)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) 1.34 3.65 -66.32 2 5 1 69 314.427 6 ↓
Hi High (pH 8-9.5) 1.34 2.46 -15.62 1 5 0 65 313.419 6 ↓

Analogs

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Popular Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[2-(3,4-dimethoxyphenyl)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) 1.34 3.65 -66.23 2 5 1 69 314.427 6 ↓
Hi High (pH 8-9.5) 1.34 2.47 -16.29 1 5 0 65 313.419 6 ↓

Analogs

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Popular Name: (3R)-N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[2-(4-fluorophenyl)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) 1.86 4.52 -64.32 2 3 1 51 272.365 4 ↓
Hi High (pH 8-9.5) 1.86 3.34 -12.41 1 3 0 46 271.357 4 ↓

Analogs

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Popular Name: (3S)-N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[2-(4-fluorophenyl)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) 1.86 4.52 -64.34 2 3 1 51 272.365 4 ↓
Hi High (pH 8-9.5) 1.86 3.34 -13.28 1 3 0 46 271.357 4 ↓

Analogs

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Popular Name: (3R)-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[2-(4-methoxyphenyl)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) 1.75 3.75 -62.07 2 4 1 60 284.401 5 ↓
Hi High (pH 8-9.5) 1.75 2.57 -12.85 1 4 0 55 283.393 5 ↓

Analogs

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Popular Name: (3S)-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[2-(4-methoxyphenyl)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) 1.75 3.75 -61.87 2 4 1 60 284.401 5 ↓
Hi High (pH 8-9.5) 1.75 2.57 -13.61 1 4 0 55 283.393 5 ↓

Analogs

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Popular Name: (3R)-N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[2-(2-fluorophenyl)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) 1.81 4.49 -56.49 2 3 1 51 272.365 4 ↓
Hi High (pH 8-9.5) 1.81 3.31 -12.03 1 3 0 46 271.357 4 ↓

Analogs

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Popular Name: (3S)-N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[2-(2-fluorophenyl)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) 1.81 4.49 -58 2 3 1 51 272.365 4 ↓
Hi High (pH 8-9.5) 1.81 3.3 -14.29 1 3 0 46 271.357 4 ↓

Analogs

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Popular Name: (3R)-N-[2-(2,4-dichlorophenyl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[2-(2,4-dichlorophenyl)et…

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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) 2.98 5.32 -60.92 2 3 1 51 323.265 4 ↓
Hi High (pH 8-9.5) 2.98 4.15 -11.79 1 3 0 46 322.257 4 ↓

Analogs

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Popular Name: (3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[2-(2,4-dichlorophenyl)et…

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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) 2.98 5.32 -59.44 2 3 1 51 323.265 4 ↓
Hi High (pH 8-9.5) 2.98 4.15 -11.54 1 3 0 46 322.257 4 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-N-phenethyl-thian-3-amine (3R)-1,1-dioxo-N-phenethyl-thian…

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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) 1.69 4.45 -58.84 2 3 1 51 254.375 4 ↓
Hi High (pH 8-9.5) 1.69 3.27 -11.18 1 3 0 46 253.367 4 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-N-phenethyl-thian-3-amine (3S)-1,1-dioxo-N-phenethyl-thian…

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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) 1.69 4.45 -58.86 2 3 1 51 254.375 4 ↓
Hi High (pH 8-9.5) 1.69 3.27 -12.02 1 3 0 46 253.367 4 ↓

Analogs

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Popular Name: (1R)-N'-[(3R)-1,1-dioxothian-3-yl]-N,N-dimethyl-1-phenyl-ethane-1,2-diamine (1R)-N'-[(3R)-1,1-dioxothian-3-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) 1.50 3.41 -11.31 1 4 0 49 296.436 5 ↓
Mid Mid (pH 6-8) 1.50 5.8 -48.11 2 4 1 51 297.444 5 ↓
Lo Low (pH 4.5-6) 1.50 5.5 -137.32 3 4 2 55 298.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-[(3R)-1,1-dioxothian-3-yl]-N,N-dimethyl-1-phenyl-ethane-1,2-diamine (1S)-N'-[(3R)-1,1-dioxothian-3-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) 1.50 2.07 -10.48 1 4 0 49 296.436 5 ↓
Mid Mid (pH 6-8) 1.50 4.39 -47.28 2 4 1 51 297.444 5 ↓
Lo Low (pH 4.5-6) 1.50 5.48 -135.37 3 4 2 55 298.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-[(3S)-1,1-dioxothian-3-yl]-N,N-dimethyl-1-phenyl-ethane-1,2-diamine (1R)-N'-[(3S)-1,1-dioxothian-3-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) 1.50 3.5 -12.26 1 4 0 49 296.436 5 ↓
Mid Mid (pH 6-8) 1.50 5.8 -46.72 2 4 1 51 297.444 5 ↓
Lo Low (pH 4.5-6) 1.50 5.49 -135.18 3 4 2 55 298.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-[(3S)-1,1-dioxothian-3-yl]-N,N-dimethyl-1-phenyl-ethane-1,2-diamine (1S)-N'-[(3S)-1,1-dioxothian-3-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) 1.50 2.1 -11.44 1 4 0 49 296.436 5 ↓
Mid Mid (pH 6-8) 1.50 4.4 -50.28 2 4 1 51 297.444 5 ↓
Lo Low (pH 4.5-6) 1.50 5.5 -137.77 3 4 2 55 298.452 5 ↓

Analogs

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Popular Name: (3R)-N-[2-(4-chlorophenyl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[2-(4-chlorophenyl)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) 2.37 4.97 -63.03 2 3 1 51 288.82 4 ↓
Hi High (pH 8-9.5) 2.37 3.79 -11.67 1 3 0 46 287.812 4 ↓

Analogs

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Popular Name: (3S)-N-[2-(4-chlorophenyl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[2-(4-chlorophenyl)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) 2.37 4.97 -63.04 2 3 1 51 288.82 4 ↓
Hi High (pH 8-9.5) 2.37 3.79 -12.59 1 3 0 46 287.812 4 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-N-[(2R)-2-phenylpropyl]thian-3-amine (3R)-1,1-dioxo-N-[(2R)-2-phenylp…

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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) 2.49 4.97 -58.34 2 3 1 51 268.402 4 ↓
Hi High (pH 8-9.5) 2.49 3.93 -11.19 1 3 0 46 267.394 4 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-N-[(2S)-2-phenylpropyl]thian-3-amine (3R)-1,1-dioxo-N-[(2S)-2-phenylp…

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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) 2.49 4.97 -57.98 2 3 1 51 268.402 4 ↓
Hi High (pH 8-9.5) 2.49 3.77 -10.89 1 3 0 46 267.394 4 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-N-[(2R)-2-phenylpropyl]thian-3-amine (3S)-1,1-dioxo-N-[(2R)-2-phenylp…

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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) 2.49 4.97 -57.94 2 3 1 51 268.402 4 ↓
Hi High (pH 8-9.5) 2.49 3.93 -11.65 1 3 0 46 267.394 4 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-N-[(2S)-2-phenylpropyl]thian-3-amine (3S)-1,1-dioxo-N-[(2S)-2-phenylp…

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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) 2.49 4.97 -58.36 2 3 1 51 268.402 4 ↓
Hi High (pH 8-9.5) 2.49 3.79 -12.16 1 3 0 46 267.394 4 ↓

Analogs

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Popular Name: (3R)-N-[2-(3-fluorophenyl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[2-(3-fluorophenyl)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) 1.83 4.53 -63.22 2 3 1 51 272.365 4 ↓
Hi High (pH 8-9.5) 1.83 3.34 -12.67 1 3 0 46 271.357 4 ↓

Analogs

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Popular Name: (3S)-N-[2-(3-fluorophenyl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[2-(3-fluorophenyl)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) 1.83 4.52 -62.48 2 3 1 51 272.365 4 ↓
Hi High (pH 8-9.5) 1.83 3.34 -12.68 1 3 0 46 271.357 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-2-(2-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-2-(2-chlorophenyl)-…

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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) 2.65 5.45 -53.02 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.65 4.49 -11.1 1 3 0 46 301.839 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-2-(2-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-2-(2-chlorophenyl)-…

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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) 2.65 5.78 -44.08 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.65 5.38 -10.23 1 3 0 46 301.839 4 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-2-(2-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-2-(2-chlorophenyl)-…

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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) 2.65 5.4 -50.99 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.65 4.41 -11.29 1 3 0 46 301.839 4 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-2-(2-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-2-(2-chlorophenyl)-…

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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) 2.65 5.82 -43.36 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.65 5.37 -11.59 1 3 0 46 301.839 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-2-(4-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-2-(4-chlorophenyl)-…

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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) 2.70 5.56 -55.81 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.70 4.62 -12.16 1 3 0 46 301.839 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-2-(4-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-2-(4-chlorophenyl)-…

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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) 2.70 5.51 -55.05 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.70 4.67 -10.91 1 3 0 46 301.839 4 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-2-(4-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-2-(4-chlorophenyl)-…

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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) 2.70 5.53 -55.03 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.70 4.53 -11.09 1 3 0 46 301.839 4 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-2-(4-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-2-(4-chlorophenyl)-…

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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) 2.70 5.55 -55.88 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.70 4.66 -13.18 1 3 0 46 301.839 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-2-(3-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-2-(3-chlorophenyl)-…

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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) 2.68 5.55 -56.12 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.68 4.61 -11.74 1 3 0 46 301.839 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-2-(3-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-2-(3-chlorophenyl)-…

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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) 2.68 5.52 -52.16 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.68 4.66 -10.69 1 3 0 46 301.839 4 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-2-(3-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-2-(3-chlorophenyl)-…

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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) 2.68 5.51 -54.71 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.68 4.52 -11.3 1 3 0 46 301.839 4 ↓

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Popular Name: (3S)-N-[(1R)-2-(3-chlorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-2-(3-chlorophenyl)-…

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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) 2.68 5.55 -52.31 2 3 1 51 302.847 4 ↓
Hi High (pH 8-9.5) 2.68 4.65 -12.61 1 3 0 46 301.839 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-2-(4-bromophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-2-(4-bromophenyl)-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) 2.83 5.67 -55.95 2 3 1 51 347.298 4 ↓
Hi High (pH 8-9.5) 2.83 4.72 -12.04 1 3 0 46 346.29 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-2-(4-bromophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-2-(4-bromophenyl)-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) 2.83 5.62 -55.14 2 3 1 51 347.298 4 ↓
Hi High (pH 8-9.5) 2.83 4.77 -10.85 1 3 0 46 346.29 4 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-2-(4-bromophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-2-(4-bromophenyl)-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) 2.83 5.63 -55.19 2 3 1 51 347.298 4 ↓
Hi High (pH 8-9.5) 2.83 4.64 -11 1 3 0 46 346.29 4 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-2-(4-bromophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-2-(4-bromophenyl)-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) 2.83 5.66 -56.04 2 3 1 51 347.298 4 ↓
Hi High (pH 8-9.5) 2.83 4.77 -13.17 1 3 0 46 346.29 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-2-(2,6-difluorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-2-(2,6-difluorophen…

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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) 2.25 5.23 -46.26 2 3 1 51 304.382 4 ↓
Hi High (pH 8-9.5) 2.25 4.08 -11.26 1 3 0 46 303.374 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-2-(2,6-difluorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-2-(2,6-difluorophen…

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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) 2.25 5.19 -45.7 2 3 1 51 304.382 4 ↓
Hi High (pH 8-9.5) 2.25 4.4 -11.23 1 3 0 46 303.374 4 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-2-(2,6-difluorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-2-(2,6-difluorophen…

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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) 2.25 5.2 -45.69 2 3 1 51 304.382 4 ↓
Hi High (pH 8-9.5) 2.25 4.14 -12.13 1 3 0 46 303.374 4 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-2-(2,6-difluorophenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-2-(2,6-difluorophen…

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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) 2.25 5.21 -46.32 2 3 1 51 304.382 4 ↓
Hi High (pH 8-9.5) 2.25 4.39 -12.44 1 3 0 46 303.374 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-1-methyl-2-(o-tolyl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-1-methyl-2-(o-tolyl…

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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) 2.42 5.43 -50.85 2 3 1 51 282.429 4 ↓
Hi High (pH 8-9.5) 2.42 4.49 -10.41 1 3 0 46 281.421 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-methyl-2-(o-tolyl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-1-methyl-2-(o-tolyl…

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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) 2.42 5.48 -51.83 2 3 1 51 282.429 4 ↓
Hi High (pH 8-9.5) 2.42 4.55 -11.23 1 3 0 46 281.421 4 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-methyl-2-(o-tolyl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-1-methyl-2-(o-tolyl…

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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) 2.42 5.03 -51.66 2 3 1 51 282.429 4 ↓
Hi High (pH 8-9.5) 2.42 4.29 -12.05 1 3 0 46 281.421 4 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-1-methyl-2-(o-tolyl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-1-methyl-2-(o-tolyl…

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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) 2.42 5.45 -51.02 2 3 1 51 282.429 4 ↓
Hi High (pH 8-9.5) 2.42 4.47 -10.53 1 3 0 46 281.421 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-2-(2-methoxyphenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-2-(2-methoxyphenyl)…

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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) 2.03 4.38 -51.12 2 4 1 60 298.428 5 ↓
Hi High (pH 8-9.5) 2.03 3.43 -11.94 1 4 0 55 297.42 5 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-2-(2-methoxyphenyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-2-(2-methoxyphenyl)…

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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) 2.03 4.84 -45.25 2 4 1 60 298.428 5 ↓
Hi High (pH 8-9.5) 2.03 4.14 -10.8 1 4 0 55 297.42 5 ↓

Parameters Provided:

ring.id = 286267
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 = 286267 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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