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Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[(6…

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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) 2.88 4.66 -10.32 3 5 0 88 302.403 6 ↓
Lo Low (pH 4.5-6) 2.88 5.04 -36.97 4 5 1 89 303.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(6…

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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) 2.88 5.05 -10.3 3 5 0 88 302.403 6 ↓
Lo Low (pH 4.5-6) 2.88 5.43 -33.48 4 5 1 89 303.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile (2R)-3-(1H-benzimidazol-2-ylsulf…

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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) 3.72 6.79 -8.85 2 4 0 65 300.431 7 ↓
Lo Low (pH 4.5-6) 3.72 7.77 -45.52 3 4 1 69 301.439 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile (2S)-3-(1H-benzimidazol-2-ylsulf…

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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) 3.72 7.31 -9.94 2 4 0 65 300.431 7 ↓
Lo Low (pH 4.5-6) 3.72 7.81 -45.09 3 4 1 69 301.439 7 ↓

Analogs

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Popular Name: (2R)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanenitrile (2R)-3-(1H-benzimidazol-2-ylsulf…

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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) 2.85 4.97 -10.34 2 4 0 65 272.377 5 ↓
Lo Low (pH 4.5-6) 2.85 6.2 -46.77 3 4 1 69 273.385 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanenitrile (2S)-3-(1H-benzimidazol-2-ylsulf…

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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) 2.85 4.94 -8.89 2 4 0 65 272.377 5 ↓
Lo Low (pH 4.5-6) 2.85 6.26 -46.71 3 4 1 69 273.385 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-propanenitrile (2S)-2-amino-3-(1H-benzimidazol-…

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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) 2.47 4.44 -10.15 3 4 0 78 258.35 4 ↓
Lo Low (pH 4.5-6) 2.47 4.86 -32.91 4 4 1 80 259.358 4 ↓
Lo Low (pH 4.5-6) 2.47 4.74 -51.36 4 4 1 80 259.358 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-propanenitrile (2R)-2-amino-3-(1H-benzimidazol-…

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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) 2.47 4.84 -10.21 3 4 0 78 258.35 4 ↓
Lo Low (pH 4.5-6) 2.47 5.25 -33.28 4 4 1 80 259.358 4 ↓
Lo Low (pH 4.5-6) 2.47 5.12 -50.88 4 4 1 80 259.358 4 ↓

Analogs

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Popular Name: (2R)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanenitrile (2R)-3-(1H-benzimidazol-2-ylsulf…

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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) 3.22 6.04 -8.94 2 4 0 65 286.404 6 ↓
Lo Low (pH 4.5-6) 3.22 7 -44.86 3 4 1 69 287.412 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanenitrile (2S)-3-(1H-benzimidazol-2-ylsulf…

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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) 3.22 6.55 -9.87 2 4 0 65 286.404 6 ↓
Lo Low (pH 4.5-6) 3.22 7.05 -44.45 3 4 1 69 287.412 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(isopropylamino)propanenitrile (2R)-3-(1H-benzimidazol-2-ylsulf…

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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 6.35 -10.09 2 4 0 65 300.431 6 ↓
Lo Low (pH 4.5-6) 3.52 7.29 -44.01 3 4 1 69 301.439 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(isopropylamino)propanenitrile (2S)-3-(1H-benzimidazol-2-ylsulf…

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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 6.5 -9.02 2 4 0 65 300.431 6 ↓
Lo Low (pH 4.5-6) 3.52 7.32 -43.14 3 4 1 69 301.439 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-[(6-methoxy…

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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) 2.88 4.26 -10.75 2 5 0 74 302.403 6 ↓
Lo Low (pH 4.5-6) 2.88 5.46 -48.69 3 5 1 78 303.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-[(6-methoxy…

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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) 2.88 4.45 -10 2 5 0 74 302.403 6 ↓
Lo Low (pH 4.5-6) 2.88 5.36 -46.81 3 5 1 78 303.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[(6…

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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) 2.50 3.76 -10.91 3 5 0 88 288.376 5 ↓
Lo Low (pH 4.5-6) 2.50 4.14 -35.37 4 5 1 89 289.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(6…

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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) 2.50 4.14 -10.2 3 5 0 88 288.376 5 ↓
Lo Low (pH 4.5-6) 2.50 4.52 -35.22 4 5 1 89 289.384 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 3.27 5.7 -9.34 2 4 0 65 286.404 5 ↓
Lo Low (pH 4.5-6) 3.27 6.11 -33.32 3 4 1 66 287.412 5 ↓
Lo Low (pH 4.5-6) 3.27 6.72 -45.91 3 4 1 69 287.412 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 3.27 5.83 -9.81 2 4 0 65 286.404 5 ↓
Lo Low (pH 4.5-6) 3.27 5.95 -30.77 3 4 1 66 287.412 5 ↓
Lo Low (pH 4.5-6) 3.27 6.83 -47.32 3 4 1 69 287.412 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[(5…

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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) 2.90 5.13 -10.29 3 4 0 78 272.377 4 ↓
Lo Low (pH 4.5-6) 2.90 5.49 -34.69 4 4 1 80 273.385 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(5…

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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) 2.90 5.52 -9.59 3 4 0 78 272.377 4 ↓
Lo Low (pH 4.5-6) 2.90 5.88 -31.48 4 4 1 80 273.385 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 3.65 6.71 -8.69 2 4 0 65 300.431 6 ↓
Lo Low (pH 4.5-6) 3.65 7.67 -44.69 3 4 1 69 301.439 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 3.65 7.22 -9.65 2 4 0 65 300.431 6 ↓
Lo Low (pH 4.5-6) 3.65 7.72 -44.29 3 4 1 69 301.439 6 ↓

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) 2.92 5.76 -10.86 2 5 0 67 305.403 7 ↓
Mid Mid (pH 6-8) 2.92 7.09 -42.06 3 5 1 72 306.411 7 ↓
Lo Low (pH 4.5-6) 2.92 7.46 -89.61 4 5 2 73 307.419 7 ↓

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) 2.92 6.54 -10.9 2 5 0 67 305.403 7 ↓
Mid Mid (pH 6-8) 2.92 7.04 -43.14 3 5 1 72 306.411 7 ↓
Lo Low (pH 4.5-6) 2.92 7.44 -91.52 4 5 2 73 307.419 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoic (2S)-3-(1H-benzimidazol-2-ylsulf…

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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) 0.33 6.51 -36.41 3 5 0 85 291.376 6 ↓
Hi High (pH 8-9.5) 0.33 5.29 -48.8 2 5 -1 81 290.368 6 ↓
Lo Low (pH 4.5-6) 0.33 7.24 -59.83 4 5 1 87 292.384 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoic (2R)-3-(1H-benzimidazol-2-ylsulf…

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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) 0.33 6.82 -37.28 3 5 0 85 291.376 6 ↓
Hi High (pH 8-9.5) 0.33 5.86 -47.58 2 5 -1 81 290.368 6 ↓
Lo Low (pH 4.5-6) 0.33 7.18 -57.96 4 5 1 87 292.384 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide (2S)-3-(1H-benzimidazol-2-ylsulf…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 3.05 -47.24 5 5 1 88 291.4 6 ↓
Mid Mid (pH 6-8) 1.79 1.91 -11.18 4 5 0 84 290.392 6 ↓
Lo Low (pH 4.5-6) 1.79 3.46 -94.55 6 5 2 90 292.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide (2R)-3-(1H-benzimidazol-2-ylsulf…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 3.39 -46.76 5 5 1 88 291.4 6 ↓
Mid Mid (pH 6-8) 1.79 2.25 -11.11 4 5 0 84 290.392 6 ↓
Lo Low (pH 4.5-6) 1.79 3.4 -97.42 6 5 2 90 292.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanamide (2S)-3-(1H-benzimidazol-2-ylsulf…

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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) 2.17 3.86 -44.26 5 5 1 88 305.427 7 ↓
Mid Mid (pH 6-8) 2.17 2.8 -10.82 4 5 0 84 304.419 7 ↓
Lo Low (pH 4.5-6) 2.17 4.24 -94.94 6 5 2 90 306.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanamide (2R)-3-(1H-benzimidazol-2-ylsulf…

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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) 2.17 4.2 -43.95 5 5 1 88 305.427 7 ↓
Mid Mid (pH 6-8) 2.17 3.11 -10.68 4 5 0 84 304.419 7 ↓
Lo Low (pH 4.5-6) 2.17 4.6 -95.26 6 5 2 90 306.435 7 ↓

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) 2.55 5.08 -10.81 3 5 0 81 291.376 6 ↓
Lo Low (pH 4.5-6) 2.55 5.77 -95.78 5 5 2 84 293.392 6 ↓
Lo Low (pH 4.5-6) 2.55 5.39 -46.8 4 5 1 83 292.384 6 ↓

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) 2.55 5.08 -10.7 3 5 0 81 291.376 6 ↓
Lo Low (pH 4.5-6) 2.55 5.73 -94.82 5 5 2 84 293.392 6 ↓
Lo Low (pH 4.5-6) 2.55 5.34 -46.98 4 5 1 83 292.384 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-propanoic (2R)-2-amino-3-(1H-benzimidazol-…

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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) -0.05 5.63 -39.22 4 5 0 96 277.349 5 ↓
Hi High (pH 8-9.5) -0.05 5.44 -50.51 3 5 -1 95 276.341 5 ↓
Lo Low (pH 4.5-6) -0.05 6.02 -60.75 5 5 1 98 278.357 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-propanoic (2S)-2-amino-3-(1H-benzimidazol-…

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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) -0.05 5.64 -39.29 4 5 0 96 277.349 5 ↓
Hi High (pH 8-9.5) -0.05 5.41 -50.55 3 5 -1 95 276.341 5 ↓
Lo Low (pH 4.5-6) -0.05 6.02 -63.54 5 5 1 98 278.357 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-propanamide (2R)-2-amino-3-(1H-benzimidazol-…

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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) 1.42 1.58 -53.09 6 5 1 99 277.373 5 ↓
Mid Mid (pH 6-8) 1.42 1.7 -12.01 5 5 0 98 276.365 5 ↓
Lo Low (pH 4.5-6) 1.42 2.4 -103.12 7 5 2 101 278.381 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-propanamide (2S)-2-amino-3-(1H-benzimidazol-…

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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) 1.42 1.55 -53.3 6 5 1 99 277.373 5 ↓
Mid Mid (pH 6-8) 1.42 1.24 -11.8 5 5 0 98 276.365 5 ↓
Lo Low (pH 4.5-6) 1.42 1.99 -100.26 7 5 2 101 278.381 5 ↓

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) 2.92 6.06 -10.45 3 5 0 81 305.403 7 ↓
Mid Mid (pH 6-8) 2.92 6.31 -46.13 4 5 1 83 306.411 7 ↓
Lo Low (pH 4.5-6) 2.92 6.69 -95.61 5 5 2 84 307.419 7 ↓

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) 2.92 5.97 -10.63 3 5 0 81 305.403 7 ↓
Mid Mid (pH 6-8) 2.92 6.26 -46.37 4 5 1 83 306.411 7 ↓
Lo Low (pH 4.5-6) 2.92 6.64 -94.58 5 5 2 84 307.419 7 ↓

Analogs

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Popular Name: (2S)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanoic (2S)-3-(1H-benzimidazol-2-ylsulf…

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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) 0.70 7.34 -34.44 3 5 0 85 305.403 7 ↓
Hi High (pH 8-9.5) 0.70 6.15 -49.4 2 5 -1 81 304.395 7 ↓
Lo Low (pH 4.5-6) 0.70 7.73 -57.79 4 5 1 87 306.411 7 ↓

Analogs

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Popular Name: (2R)-3-(1H-benzimidazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanoic (2R)-3-(1H-benzimidazol-2-ylsulf…

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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) 0.70 7.63 -34.7 3 5 0 85 305.403 7 ↓
Hi High (pH 8-9.5) 0.70 6.68 -48.32 2 5 -1 81 304.395 7 ↓
Lo Low (pH 4.5-6) 0.70 8.02 -56.03 4 5 1 87 306.411 7 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoic (2R)-2-amino-2-cyclopropyl-3-[(6…

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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 4.94 -39 4 6 0 106 307.375 6 ↓
Hi High (pH 8-9.5) -0.02 4.69 -49.39 3 6 -1 104 306.367 6 ↓
Lo Low (pH 4.5-6) -0.02 5.32 -61.64 5 6 1 107 308.383 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoic (2S)-2-amino-2-cyclopropyl-3-[(6…

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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 4.93 -39.59 4 6 0 106 307.375 6 ↓
Hi High (pH 8-9.5) -0.02 4.74 -50.03 3 6 -1 104 306.367 6 ↓
Lo Low (pH 4.5-6) -0.02 5.31 -66.35 5 6 1 107 308.383 6 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (2R)-2-amino-2-cyclopropyl-3-[(6…

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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) 1.45 1.28 -53.2 6 6 1 109 307.399 6 ↓
Mid Mid (pH 6-8) 1.45 0.91 -12.65 5 6 0 107 306.391 6 ↓
Lo Low (pH 4.5-6) 1.45 1.66 -105.46 7 6 2 110 308.407 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (2S)-2-amino-2-cyclopropyl-3-[(6…

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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) 1.45 0.9 -53.43 6 6 1 109 307.399 6 ↓
Mid Mid (pH 6-8) 1.45 0.57 -13.68 5 6 0 107 306.391 6 ↓
Lo Low (pH 4.5-6) 1.45 1.28 -103.79 7 6 2 110 308.407 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic (2R)-2-cyclopropyl-2-(methylamin…

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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 7.45 -35.48 3 5 0 85 305.403 6 ↓
Hi High (pH 8-9.5) 0.75 6.28 -48.42 2 5 -1 81 304.395 6 ↓
Lo Low (pH 4.5-6) 0.75 7.84 -56.61 4 5 1 87 306.411 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic (2S)-2-cyclopropyl-2-(methylamin…

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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 7.2 -35.88 3 5 0 85 305.403 6 ↓
Hi High (pH 8-9.5) 0.75 6.28 -49.18 2 5 -1 81 304.395 6 ↓
Lo Low (pH 4.5-6) 0.75 7.57 -58.85 4 5 1 87 306.411 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide (2R)-2-cyclopropyl-2-(methylamin…

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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) 2.22 3.68 -46.69 5 5 1 88 305.427 6 ↓
Mid Mid (pH 6-8) 2.22 2.76 -10.96 4 5 0 84 304.419 6 ↓
Lo Low (pH 4.5-6) 2.22 4.45 -97.68 6 5 2 90 306.435 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide (2S)-2-cyclopropyl-2-(methylamin…

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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) 2.22 3.72 -48.32 5 5 1 88 305.427 6 ↓
Mid Mid (pH 6-8) 2.22 2.57 -11.12 4 5 0 84 304.419 6 ↓
Lo Low (pH 4.5-6) 2.22 3.95 -96.78 6 5 2 90 306.435 6 ↓

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) 2.97 5.75 -10.47 3 5 0 81 305.403 6 ↓
Lo Low (pH 4.5-6) 2.97 6.44 -96.27 5 5 2 84 307.419 6 ↓
Lo Low (pH 4.5-6) 2.97 6.05 -46.74 4 5 1 83 306.411 6 ↓

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) 2.97 5.74 -10.41 3 5 0 81 305.403 6 ↓
Lo Low (pH 4.5-6) 2.97 6.01 -47 4 5 1 83 306.411 6 ↓
Lo Low (pH 4.5-6) 2.97 6.39 -94.97 5 5 2 84 307.419 6 ↓

Parameters Provided:

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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 = 272297 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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