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Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)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) 1.75 2.42 -10.32 1 4 0 62 240.357 5 ↓
Lo Low (pH 4.5-6) 1.75 3.64 -47.64 2 4 1 66 241.365 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)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) 1.75 2.39 -8.84 1 4 0 62 240.357 5 ↓
Lo Low (pH 4.5-6) 1.75 3.71 -47.51 2 4 1 66 241.365 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanenitrile (2S)-2-amino-2-cyclopropyl-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) 1.38 1.92 -10.42 2 4 0 76 226.33 4 ↓
Lo Low (pH 4.5-6) 1.38 2.19 -52.25 3 4 1 77 227.338 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanenitrile (2R)-2-amino-2-cyclopropyl-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) 1.38 1.86 -10.21 2 4 0 76 226.33 4 ↓
Lo Low (pH 4.5-6) 1.38 2.16 -52.51 3 4 1 77 227.338 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)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) 2.12 3.49 -8.82 1 4 0 62 254.384 6 ↓
Lo Low (pH 4.5-6) 2.12 4.45 -45.72 2 4 1 66 255.392 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)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) 2.12 4 -9.65 1 4 0 62 254.384 6 ↓
Lo Low (pH 4.5-6) 2.12 4.5 -44.81 2 4 1 66 255.392 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-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) 1.46 3.2 -9.32 1 4 0 62 254.384 5 ↓
Lo Low (pH 4.5-6) 1.46 4.56 -46.58 2 4 1 66 255.392 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-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) 1.46 3.35 -10.12 1 4 0 62 254.384 5 ↓
Lo Low (pH 4.5-6) 1.46 4.38 -47.34 2 4 1 66 255.392 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(5-methyl-1,3,4-thiadiazol-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) 1.09 2.63 -10.3 2 4 0 76 240.357 4 ↓
Lo Low (pH 4.5-6) 1.09 2.93 -51.96 3 4 1 77 241.365 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(5-methyl-1,3,4-thiadiazol-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) 1.09 2.6 -10.65 2 4 0 76 240.357 4 ↓
Lo Low (pH 4.5-6) 1.09 2.9 -52.2 3 4 1 77 241.365 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(propylamin…

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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) 2.63 4.08 -10.08 1 4 0 62 268.411 7 ↓
Lo Low (pH 4.5-6) 2.63 5.21 -46.45 2 4 1 66 269.419 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(propylamin…

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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) 2.63 4.12 -8.99 1 4 0 62 268.411 7 ↓
Lo Low (pH 4.5-6) 2.63 5.26 -45.49 2 4 1 66 269.419 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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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 3.8 -10.07 1 4 0 62 268.411 6 ↓
Lo Low (pH 4.5-6) 2.42 4.74 -44.81 2 4 1 66 269.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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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 3.95 -8.76 1 4 0 62 268.411 6 ↓
Lo Low (pH 4.5-6) 2.42 4.76 -43.48 2 4 1 66 269.419 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[(5-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) 2.34 4.82 -10.27 1 4 0 62 282.438 7 ↓
Lo Low (pH 4.5-6) 2.34 5.95 -46.18 2 4 1 66 283.446 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[(5-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) 2.34 4.86 -9.07 1 4 0 62 282.438 7 ↓
Lo Low (pH 4.5-6) 2.34 6.01 -45.14 2 4 1 66 283.446 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-1,3,4-thiadiazol-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) 1.84 4.23 -8.99 1 4 0 62 268.411 6 ↓
Lo Low (pH 4.5-6) 1.84 5.19 -45.42 2 4 1 66 269.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(5-methyl-1,3,4-thiadiazol-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) 1.84 4.74 -9.66 1 4 0 62 268.411 6 ↓
Lo Low (pH 4.5-6) 1.84 5.24 -44.53 2 4 1 66 269.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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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) 2.14 4.79 -8.94 1 4 0 62 282.438 6 ↓
Lo Low (pH 4.5-6) 2.14 5.66 -41.45 2 4 1 66 283.446 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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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) 2.14 4.51 -8.4 1 4 0 62 282.438 6 ↓
Lo Low (pH 4.5-6) 2.14 5.48 -44.52 2 4 1 66 283.446 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propylamino)propanenitri (2R)-2-cyclopropyl-3-[[5-(dimeth…

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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 5.75 -11.46 1 5 0 65 311.48 8 ↓
Lo Low (pH 4.5-6) 2.85 6.86 -46.92 2 5 1 69 312.488 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propylamino)propanenitri (2S)-2-cyclopropyl-3-[[5-(dimeth…

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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 5.79 -10.61 1 5 0 65 311.48 8 ↓
Lo Low (pH 4.5-6) 2.85 6.92 -46.19 2 5 1 69 312.488 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(methylamino)propanenitri (2R)-2-cyclopropyl-3-[[5-(dimeth…

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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 4.09 -11.72 1 5 0 65 283.426 6 ↓
Lo Low (pH 4.5-6) 1.98 5.32 -48.54 2 5 1 69 284.434 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(methylamino)propanenitri (2S)-2-cyclopropyl-3-[[5-(dimeth…

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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 4.27 -10.95 1 5 0 65 283.426 6 ↓
Lo Low (pH 4.5-6) 1.98 5.22 -46.71 2 5 1 69 284.434 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-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) 1.60 3.56 -11.56 2 5 0 79 269.399 5 ↓
Lo Low (pH 4.5-6) 1.60 3.84 -52.75 3 5 1 80 270.407 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-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) 1.60 3.53 -11.91 2 5 0 79 269.399 5 ↓
Lo Low (pH 4.5-6) 1.60 3.81 -52.98 3 5 1 80 270.407 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)propanenitril (2R)-2-cyclopropyl-3-[[5-(dimeth…

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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) 2.35 5.15 -10.24 1 5 0 65 297.453 7 ↓
Lo Low (pH 4.5-6) 2.35 6.11 -45.97 2 5 1 69 298.461 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)propanenitril (2S)-2-cyclopropyl-3-[[5-(dimeth…

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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) 2.35 5.66 -11.01 1 5 0 65 297.453 7 ↓
Lo Low (pH 4.5-6) 2.35 6.16 -45.3 2 5 1 69 298.461 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(isopropylamino)propaneni (2R)-2-cyclopropyl-3-[[5-(dimeth…

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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 5.59 -10.92 1 5 0 65 311.48 7 ↓
Lo Low (pH 4.5-6) 2.65 6.5 -43.87 2 5 1 69 312.488 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(isopropylamino)propaneni (2S)-2-cyclopropyl-3-[[5-(dimeth…

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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 5.66 -10.88 1 5 0 65 311.48 7 ↓
Lo Low (pH 4.5-6) 2.65 6.61 -42.34 2 5 1 69 312.488 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) 2.70 4.7 -8.27 1 5 0 64 301.437 9 ↓
Mid Mid (pH 6-8) 2.70 5.72 -39.85 2 5 1 69 302.445 9 ↓

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) 2.70 4.81 -8.61 1 5 0 64 301.437 9 ↓
Mid Mid (pH 6-8) 2.70 5.92 -40.77 2 5 1 69 302.445 9 ↓

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) 1.83 3.72 -10.36 1 5 0 64 273.383 7 ↓
Mid Mid (pH 6-8) 1.83 4.46 -43.66 2 5 1 69 274.391 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) 1.83 3.99 -10.25 1 5 0 64 273.383 7 ↓
Mid Mid (pH 6-8) 1.83 4.48 -43.52 2 5 1 69 274.391 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (2S)-2-cyclopropyl-2-(isopropyla…

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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) 1.37 2.02 -42.77 4 5 1 85 287.434 7 ↓
Hi High (pH 8-9.5) 1.37 -0.17 -10.01 3 5 0 81 286.426 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (2R)-2-cyclopropyl-2-(isopropyla…

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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) 1.37 2.37 -43.46 4 5 1 85 287.434 7 ↓
Hi High (pH 8-9.5) 1.37 0.85 -10.04 3 5 0 81 286.426 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) 2.88 5.46 -8.84 1 5 0 64 315.464 9 ↓
Mid Mid (pH 6-8) 2.88 6.4 -37.76 2 5 1 69 316.472 9 ↓

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) 2.88 4.96 -8.51 1 5 0 64 315.464 9 ↓
Mid Mid (pH 6-8) 2.88 6 -41.83 2 5 1 69 316.472 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic (2S)-2-cyclopropyl-2-(propylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.11 5.55 -33.98 2 5 0 83 287.41 8 ↓
Hi High (pH 8-9.5) 0.11 4.47 -47.3 1 5 -1 78 286.402 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic (2R)-2-cyclopropyl-2-(propylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.11 5.82 -32.83 2 5 0 83 287.41 8 ↓
Hi High (pH 8-9.5) 0.11 4.6 -46.71 1 5 -1 78 286.402 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (2S)-2-cyclopropyl-2-(propylamin…

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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 1.92 -44.79 4 5 1 85 287.434 8 ↓
Mid Mid (pH 6-8) 1.57 0.92 -11.21 3 5 0 81 286.426 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (2R)-2-cyclopropyl-2-(propylamin…

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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 2.41 -44.96 4 5 1 85 287.434 8 ↓
Mid Mid (pH 6-8) 1.57 1.36 -10.3 3 5 0 81 286.426 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (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) 1.07 1.16 -44.33 4 5 1 85 273.407 7 ↓
Mid Mid (pH 6-8) 1.07 0.46 -11.05 3 5 0 81 272.399 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (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) 1.07 1.65 -44.42 4 5 1 85 273.407 7 ↓
Mid Mid (pH 6-8) 1.07 0.55 -10.29 3 5 0 81 272.399 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) 3.08 5.63 -8.07 1 5 0 64 315.464 10 ↓
Mid Mid (pH 6-8) 3.08 6.65 -39.26 2 5 1 69 316.472 10 ↓

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) 3.08 5.74 -8.45 1 5 0 64 315.464 10 ↓
Mid Mid (pH 6-8) 3.08 6.85 -40.2 2 5 1 69 316.472 10 ↓

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) 2.58 5.04 -9.92 1 5 0 64 301.437 9 ↓
Mid Mid (pH 6-8) 2.58 6.28 -38.99 2 5 1 69 302.445 9 ↓

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) 2.58 5.17 -9.74 1 5 0 64 301.437 9 ↓
Mid Mid (pH 6-8) 2.58 6.28 -39.01 2 5 1 69 302.445 9 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic (2S)-2-cyclopropyl-2-(isopropyla…

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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) -0.10 4.37 -35.36 2 5 0 83 287.41 7 ↓
Hi High (pH 8-9.5) -0.10 4.17 -45.85 1 5 -1 78 286.402 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic (2R)-2-cyclopropyl-2-(isopropyla…

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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) -0.10 4.96 -32.77 2 5 0 83 287.41 7 ↓
Hi High (pH 8-9.5) -0.10 4.51 -47.61 1 5 -1 78 286.402 7 ↓

Parameters Provided:

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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 = 253454 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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