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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[2-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(1-methylimidazol-2-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) 2.25 9.69 -57.48 0 4 -1 58 273.337 5 ↓
    Lo Low (pH 4.5-6) 2.25 10.18 -57.27 1 4 0 59 274.345 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(1-methylimidazol-2-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) 2.48 9.84 -52.16 0 4 -1 58 273.337 5 ↓
    Lo Low (pH 4.5-6) 2.48 10.32 -70.04 1 4 0 59 274.345 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[4-methoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-methoxy-3-[(1-methylimi…

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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) 2.46 9.2 -53.91 0 5 -1 67 303.363 6 ↓
    Lo Low (pH 4.5-6) 2.46 9.68 -65.54 1 5 0 68 304.371 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[2-methoxy-5-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-methoxy-5-[(1-methylimi…

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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) 2.28 9.19 -58.44 0 5 -1 67 303.363 6 ↓
    Lo Low (pH 4.5-6) 2.28 9.67 -70.64 1 5 0 68 304.371 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-fluoro-4-[(1-methylimid…

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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) 2.57 9.86 -51.88 0 4 -1 58 291.327 5 ↓
    Lo Low (pH 4.5-6) 2.57 10.35 -67.98 1 4 0 59 292.335 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(1-methylimidazol-2-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) 2.46 9.82 -52.98 0 4 -1 58 273.337 5 ↓
    Lo Low (pH 4.5-6) 2.46 10.31 -68.02 1 4 0 59 274.345 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[5-fluoro-2-[(1-methylimid…

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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) 2.39 9.76 -54.96 0 4 -1 58 291.327 5 ↓
    Lo Low (pH 4.5-6) 2.39 10.24 -58.79 1 4 0 59 292.335 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-[2-fluoro-5-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-fluoro-5-[(1-methylimid…

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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) 2.39 9.87 -54.67 0 4 -1 58 291.327 5 ↓
    Lo Low (pH 4.5-6) 2.39 10.35 -69.49 1 4 0 59 292.335 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-prop-2-ynyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol [3-prop-2-ynyl-2-[[4-(trifluorom…

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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) 3.14 7.62 -10.14 1 3 0 38 326.343 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-[(4-tert-butylphenyl)methylsulfanyl]-3-prop-2-ynyl-imidazol-4-yl]methanol [2-[(4-tert-butylphenyl)methylsu…

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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) 3.95 8.95 -9.67 1 3 0 38 314.454 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-(o-tolylmethylsulfanyl)-3-prop-2-ynyl-imidazol-4-yl]methanol [2-(o-tolylmethylsulfanyl)-3-pro…

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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) 2.64 7.16 -10.04 1 3 0 38 272.373 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-prop-2-ynyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol [3-prop-2-ynyl-2-[[3-(trifluorom…

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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) 3.12 7.64 -10.72 1 3 0 38 326.343 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 3.35 7.68 -12.97 1 5 0 64 334.441 8 ↓
    Lo Low (pH 4.5-6) 3.35 8.17 -31.9 2 5 1 66 335.449 8 ↓

    Analogs

    16576953
    16576953

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[1-butyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile 4-[[1-butyl-5-(hydroxymethyl)imi…

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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) 3.28 8.03 -11.24 1 4 0 62 301.415 7 ↓
    Lo Low (pH 4.5-6) 3.28 8.52 -35.49 2 4 1 63 302.423 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-butyl-2-[(4-tert-butylphenyl)methylsulfanyl]imidazol-4-yl]methanol [3-butyl-2-[(4-tert-butylphenyl)…

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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) 5.23 9.96 -8.65 1 3 0 38 332.513 8 ↓
    Lo Low (pH 4.5-6) 5.23 10.45 -26.91 2 3 1 39 333.521 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-butyl-2-[(3-fluorophenyl)methylsulfanyl]imidazol-4-yl]methanol [3-butyl-2-[(3-fluorophenyl)meth…

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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) 3.66 7.7 -9.43 1 3 0 38 294.395 7 ↓
    Lo Low (pH 4.5-6) 3.66 8.19 -29.97 2 3 1 39 295.403 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-butyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol [3-butyl-2-[[3-(trifluoromethyl)…

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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) 4.39 8.66 -9.61 1 3 0 38 344.402 8 ↓
    Lo Low (pH 4.5-6) 4.39 9.14 -30.8 2 3 1 39 345.41 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-(3-methoxypropyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol [3-(3-methoxypropyl)-2-[[4-(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) 3.23 6.93 -10.76 1 4 0 47 360.401 9 ↓
    Lo Low (pH 4.5-6) 3.23 7.42 -34.15 2 4 1 49 361.409 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-(3-methoxypropyl)-2-(m-tolylmethylsulfanyl)imidazol-4-yl]methanol [3-(3-methoxypropyl)-2-(m-tolylm…

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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) 2.76 6.59 -10.79 1 4 0 47 306.431 8 ↓
    Lo Low (pH 4.5-6) 2.76 7.08 -29.21 2 4 1 49 307.439 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-[(2,6-difluorophenyl)methylsulfanyl]-3-(3-methoxypropyl)imidazol-4-yl]methanol [2-[(2,6-difluorophenyl)methylsu…

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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) 2.57 5.99 -13.55 1 4 0 47 328.384 8 ↓
    Lo Low (pH 4.5-6) 2.57 6.48 -27.42 2 4 1 49 329.392 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile 2-[[5-(hydroxymethyl)-1-(3-metho…

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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) 2.05 6.15 -15.33 1 5 0 71 317.414 8 ↓
    Lo Low (pH 4.5-6) 2.05 6.64 -30.86 2 5 1 72 318.422 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-N-methyl-2-(1-methylimidazol-2-yl)sulfanyl-2-phenyl-ethanamine (2R)-N-methyl-2-(1-methylimidazo…

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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) 2.28 7.91 -34.58 2 3 1 34 248.375 5 ↓
    Hi High (pH 8-9.5) 2.28 6.57 -6.59 1 3 0 30 247.367 5 ↓
    Lo Low (pH 4.5-6) 2.28 8.31 -92.41 3 3 2 36 249.383 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-N-methyl-2-(1-methylimidazol-2-yl)sulfanyl-2-phenyl-ethanamine (2S)-N-methyl-2-(1-methylimidazo…

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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) 2.28 7.81 -34.71 2 3 1 34 248.375 5 ↓
    Hi High (pH 8-9.5) 2.28 6.51 -6.6 1 3 0 30 247.367 5 ↓
    Lo Low (pH 4.5-6) 2.28 8.31 -92.52 3 3 2 36 249.383 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 2.28 1.37 -14.29 0 4 0 44 262.334 5 ↓
    Mid Mid (pH 6-8) 2.28 7.59 -31.47 1 4 1 45 263.342 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-chloro-3-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline 4-chloro-3-[(1-methylimidazol-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) 2.19 6.27 -8.63 2 3 0 44 253.758 3 ↓
    Lo Low (pH 4.5-6) 2.19 6.76 -28.18 3 3 1 45 254.766 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline 4-ethoxy-3-[(1-methylimidazol-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) 1.94 6.14 -9.77 2 4 0 53 263.366 5 ↓
    Lo Low (pH 4.5-6) 1.94 6.63 -27.61 3 4 1 54 264.374 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1-butyl-4,5-dimethyl-imidazol-2-yl)sulfanylmethyl]-3-nitro-benzamide 4-[(1-butyl-4,5-dimethyl-imidazo…

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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) 3.09 8.7 -22.3 2 7 0 107 362.455 8 ↓
    Lo Low (pH 4.5-6) 3.09 9.12 -45.97 3 7 1 108 363.463 8 ↓

    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) 8.63 19.64 -10.33 0 6 0 70 516.748 19 ↓
    Mid Mid (pH 6-8) 8.63 19.95 -25.12 1 6 1 72 517.756 19 ↓

    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) 8.63 19.74 -10.74 0 6 0 70 516.748 19 ↓
    Mid Mid (pH 6-8) 8.63 20.04 -25.11 1 6 1 72 517.756 19 ↓

    Analogs

    35500126
    35500126
    4143353
    4143353
    4155498
    4155498
    4155505
    4155505
    4155512
    4155512

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-benzylsulfanyl-3-butyl-imidazol-4-yl)methanol (2-benzylsulfanyl-3-butyl-imidaz…

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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) 3.52 7.67 -8.79 1 3 0 38 276.405 7 ↓
    Mid Mid (pH 6-8) 3.52 8.12 -27.9 2 3 1 39 277.413 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-ethyl-N-(2-methylallyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide N-ethyl-N-(2-methylallyl)-3-[(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) 3.02 10.87 -14.07 0 4 0 38 329.469 7 ↓
    Lo Low (pH 4.5-6) 3.02 11.4 -34.58 1 4 1 39 330.477 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-3-(1-methylimidazol-2-yl)sulfanyl-3-phenyl-propan-1-amine (3S)-3-(1-methylimidazol-2-yl)su…

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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) 1.57 6.61 -50.05 3 3 1 45 248.375 5 ↓
    Lo Low (pH 4.5-6) 1.57 7.11 -92.5 4 3 2 47 249.383 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-3-(1-methylimidazol-2-yl)sulfanyl-3-phenyl-propan-1-amine (3R)-3-(1-methylimidazol-2-yl)su…

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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) 1.57 6.62 -49.94 3 3 1 45 248.375 5 ↓
    Lo Low (pH 4.5-6) 1.57 7.12 -93.06 4 3 2 47 249.383 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-3-(1-methylimidazol-2-yl)sulfanyl-3-phenyl-propanenitrile (3S)-3-(1-methylimidazol-2-yl)su…

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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) 1.95 8.97 -11.16 0 3 0 42 243.335 4 ↓
    Lo Low (pH 4.5-6) 1.95 9.47 -33.32 1 3 1 43 244.343 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-3-(1-methylimidazol-2-yl)sulfanyl-3-phenyl-propanenitrile (3R)-3-(1-methylimidazol-2-yl)su…

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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) 1.95 8.96 -11.14 0 3 0 42 243.335 4 ↓
    Lo Low (pH 4.5-6) 1.95 9.49 -33.29 1 3 1 43 244.343 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-N'-hydroxy-3-(1-methylimidazol-2-yl)sulfanyl-3-phenyl-propanamidine (3S)-N'-hydroxy-3-(1-methylimida…

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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) 1.78 5.65 -10.76 3 5 0 76 276.365 5 ↓
    Lo Low (pH 4.5-6) 1.78 6.09 -28.06 4 5 1 78 277.373 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-N'-hydroxy-3-(1-methylimidazol-2-yl)sulfanyl-3-phenyl-propanamidine (3R)-N'-hydroxy-3-(1-methylimida…

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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) 1.78 5.65 -10.74 3 5 0 76 276.365 5 ↓
    Lo Low (pH 4.5-6) 1.78 6.1 -28.06 4 5 1 78 277.373 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-3-(1-methylimidazol-2-yl)sulfanyl-3-phenyl-propanamidine (3S)-3-(1-methylimidazol-2-yl)su…

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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) 1.85 6.09 -39.61 4 4 1 69 261.374 5 ↓
    Lo Low (pH 4.5-6) 1.85 6.7 -87.22 5 4 2 71 262.382 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-3-(1-methylimidazol-2-yl)sulfanyl-3-phenyl-propanamidine (3R)-3-(1-methylimidazol-2-yl)su…

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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) 1.85 6.2 -39.97 4 4 1 69 261.374 5 ↓
    Lo Low (pH 4.5-6) 1.85 6.59 -87.86 5 4 2 71 262.382 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2,2,2-trifluoroethyl)benzamide 3-[(1-methylimidazol-2-yl)sulfan…

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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) 2.60 7.56 -12.31 1 4 0 47 329.347 6 ↓
    Lo Low (pH 4.5-6) 2.60 8.04 -33.92 2 4 1 48 330.355 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide 3-amino-4-[(1-methylimidazol-2-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) 0.74 2.73 -12.98 4 5 0 87 262.338 4 ↓
    Lo Low (pH 4.5-6) 0.74 3.22 -38.58 5 5 1 88 263.346 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenol 2-amino-4-[(1-methylimidazol-2-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) 1.70 3.1 -8.85 3 4 0 64 235.312 3 ↓
    Lo Low (pH 4.5-6) 1.70 3.59 -31.31 4 4 1 65 236.32 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-2-[(1-methylimidazol-2-yl)sulfanylmethyl]phenol 4-amino-2-[(1-methylimidazol-2-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 3.06 -9.6 3 4 0 64 235.312 3 ↓
    Lo Low (pH 4.5-6) 1.50 3.55 -29.82 4 4 1 65 236.32 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-hydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone 1-[4-hydroxy-3-[(1-methylimidazo…

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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) 2.32 5.71 -14.13 1 4 0 55 262.334 4 ↓
    Hi High (pH 8-9.5) 2.32 6.42 -48.33 0 4 -1 58 261.326 4 ↓
    Lo Low (pH 4.5-6) 2.32 6.13 -32.88 2 4 1 56 263.342 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[5-fluoro-2-hydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone 1-[5-fluoro-2-hydroxy-3-[(1-meth…

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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) 2.21 7.07 -12.03 1 4 0 55 280.324 4 ↓
    Mid Mid (pH 6-8) 2.21 8.08 -51.21 0 4 -1 58 279.316 4 ↓
    Lo Low (pH 4.5-6) 2.21 7.63 -34.57 2 4 1 56 281.332 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone 1-[4-ethoxy-3-[(1-methylimidazol…

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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) 2.77 8.69 -11.39 0 4 0 44 290.388 6 ↓
    Lo Low (pH 4.5-6) 2.77 9.18 -35.5 1 4 1 45 291.396 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[3-[(1-ethylimidazol-2-yl)sulfanylmethyl]phenoxy]acetamide 2-[3-[(1-ethylimidazol-2-yl)sulf…

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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) 1.65 6.29 -17.57 2 5 0 70 291.376 7 ↓
    Lo Low (pH 4.5-6) 1.65 6.77 -37.13 3 5 1 71 292.384 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-1-ethyl-imidazole 2-[[5-bromo-2-(difluoromethoxy)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) 4.23 9.14 -8.57 0 3 0 27 363.227 6 ↓
    Lo Low (pH 4.5-6) 4.23 9.63 -31.77 1 3 1 28 364.235 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(3-bromo-4-fluoro-phenyl)methylsulfanyl]-1-ethyl-imidazole 2-[(3-bromo-4-fluoro-phenyl)meth…

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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) 3.78 9.53 -7.22 0 2 0 18 315.211 4 ↓
    Lo Low (pH 4.5-6) 3.78 10.02 -33.74 1 2 1 19 316.219 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]-N,N-dimethyl-benzamide 3-[(1-ethylimidazol-2-yl)sulfany…

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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 8.72 -14.29 0 4 0 38 289.404 5 ↓
    Lo Low (pH 4.5-6) 1.83 9.21 -34.91 1 4 1 39 290.412 5 ↓

    Parameters Provided:

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