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Analogs

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Popular Name: (2R)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(methylamino)propanenitrile (2R)-3-cyclopentylsulfanyl-2-cyc…

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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) 2.73 5.95 -6.24 1 2 0 36 224.373 5 ↓
Lo Low (pH 4.5-6) 2.73 7.21 -41.28 2 2 1 40 225.381 5 ↓

Analogs

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Popular Name: (2S)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(methylamino)propanenitrile (2S)-3-cyclopentylsulfanyl-2-cyc…

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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) 2.73 6.09 -6.49 1 2 0 36 224.373 5 ↓
Lo Low (pH 4.5-6) 2.73 7.19 -36.77 2 2 1 40 225.381 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-cyclopentylsulfanyl-2-cyclopropyl-propanenitrile (2S)-2-amino-3-cyclopentylsulfan…

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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) 2.36 5.41 -6.67 2 2 0 50 210.346 4 ↓
Lo Low (pH 4.5-6) 2.36 5.7 -45.64 3 2 1 51 211.354 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-cyclopentylsulfanyl-2-cyclopropyl-propanenitrile (2R)-2-amino-3-cyclopentylsulfan…

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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) 2.36 5.77 -6.99 2 2 0 50 210.346 4 ↓
Lo Low (pH 4.5-6) 2.36 6.04 -45.2 3 2 1 51 211.354 4 ↓

Analogs

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Popular Name: (2R)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile (2R)-3-cyclopentylsulfanyl-2-cyc…

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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) 3.11 6.98 -5.28 1 2 0 36 238.4 6 ↓
Lo Low (pH 4.5-6) 3.11 7.94 -40.18 2 2 1 40 239.408 6 ↓

Analogs

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Popular Name: (2S)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile (2S)-3-cyclopentylsulfanyl-2-cyc…

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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) 3.11 7.48 -3.27 1 2 0 36 238.4 6 ↓
Lo Low (pH 4.5-6) 3.11 7.99 -35.47 2 2 1 40 239.408 6 ↓

Analogs

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Popular Name: (2R)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(propylamino)propanenitrile (2R)-3-cyclopentylsulfanyl-2-cyc…

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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) 3.61 7.74 -5.28 1 2 0 36 252.427 7 ↓
Lo Low (pH 4.5-6) 3.61 8.7 -40.89 2 2 1 40 253.435 7 ↓

Analogs

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Popular Name: (2S)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(propylamino)propanenitrile (2S)-3-cyclopentylsulfanyl-2-cyc…

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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) 3.61 8.24 -3.23 1 2 0 36 252.427 7 ↓
Lo Low (pH 4.5-6) 3.61 8.75 -36.14 2 2 1 40 253.435 7 ↓

Analogs

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Popular Name: (2R)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(isopropylamino)propanenitrile (2R)-3-cyclopentylsulfanyl-2-cyc…

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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) 3.41 7.52 -4.88 1 2 0 36 252.427 6 ↓
Lo Low (pH 4.5-6) 3.41 8.22 -39.52 2 2 1 40 253.435 6 ↓

Analogs

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Popular Name: (2S)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(isopropylamino)propanenitrile (2S)-3-cyclopentylsulfanyl-2-cyc…

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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) 3.41 8.11 -3.28 1 2 0 36 252.427 6 ↓
Lo Low (pH 4.5-6) 3.41 8.27 -34.27 2 2 1 40 253.435 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) 3.69 8.1 -3.21 1 3 0 38 285.453 9 ↓
Mid Mid (pH 6-8) 3.69 9.16 -31 2 3 1 43 286.461 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) 3.69 8.29 -5.22 1 3 0 38 285.453 9 ↓
Mid Mid (pH 6-8) 3.69 9.51 -34.16 2 3 1 43 286.461 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) 2.81 6.7 -3.61 1 3 0 38 257.399 7 ↓
Mid Mid (pH 6-8) 2.81 7.96 -33.19 2 3 1 43 258.407 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) 2.81 7.49 -3.81 1 3 0 38 257.399 7 ↓
Mid Mid (pH 6-8) 2.81 8.46 -33.16 2 3 1 43 258.407 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(isopropylamino)propanamide (2S)-3-cyclopentylsulfanyl-2-cyc…

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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) 2.36 5.55 -34.44 4 3 1 60 271.45 7 ↓
Hi High (pH 8-9.5) 2.36 3.29 -3.96 3 3 0 55 270.442 7 ↓

Analogs

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Popular Name: (2R)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(isopropylamino)propanamide (2R)-3-cyclopentylsulfanyl-2-cyc…

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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) 2.36 5.87 -36.25 4 3 1 60 271.45 7 ↓
Hi High (pH 8-9.5) 2.36 4.8 -4.55 3 3 0 55 270.442 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) 3.86 10.21 -29.95 2 3 1 43 300.488 9 ↓
Mid Mid (pH 6-8) 3.86 9.44 -3.19 1 3 0 38 299.48 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) 3.86 9.9 -31.52 2 3 1 43 300.488 9 ↓
Mid Mid (pH 6-8) 3.86 9.08 -3.6 1 3 0 38 299.48 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic (2S)-3-cyclopentylsulfanyl-2-cyc…

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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 8.98 -25.11 2 3 0 57 271.426 8 ↓
Hi High (pH 8-9.5) 1.09 7.85 -42.54 1 3 -1 52 270.418 8 ↓

Analogs

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Popular Name: (2R)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic (2R)-3-cyclopentylsulfanyl-2-cyc…

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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 9.34 -32.63 2 3 0 57 271.426 8 ↓
Hi High (pH 8-9.5) 1.09 8.38 -47.35 1 3 -1 52 270.418 8 ↓

Analogs

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Popular Name: (2S)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(propylamino)propanamide (2S)-3-cyclopentylsulfanyl-2-cyc…

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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) 2.56 5.5 -36.55 4 3 1 60 271.45 8 ↓
Hi High (pH 8-9.5) 2.56 4.46 -5.52 3 3 0 55 270.442 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(propylamino)propanamide (2R)-3-cyclopentylsulfanyl-2-cyc…

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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) 2.56 5.9 -37.57 4 3 1 60 271.45 8 ↓
Hi High (pH 8-9.5) 2.56 4.81 -4.91 3 3 0 55 270.442 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(ethylamino)propanamide (2S)-3-cyclopentylsulfanyl-2-cyc…

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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) 2.06 4.74 -36 4 3 1 60 257.423 7 ↓
Hi High (pH 8-9.5) 2.06 3.7 -5.62 3 3 0 55 256.415 7 ↓

Analogs

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Popular Name: (2R)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(ethylamino)propanamide (2R)-3-cyclopentylsulfanyl-2-cyc…

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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) 2.06 5.13 -36.97 4 3 1 60 257.423 7 ↓
Hi High (pH 8-9.5) 2.06 4.05 -5.03 3 3 0 55 256.415 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) 4.07 10.09 -30.45 2 3 1 43 300.488 10 ↓
Mid Mid (pH 6-8) 4.07 9.02 -3.04 1 3 0 38 299.48 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) 4.07 10.44 -33.77 2 3 1 43 300.488 10 ↓
Mid Mid (pH 6-8) 4.07 9.22 -5.06 1 3 0 38 299.48 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) 3.56 8.52 -3.31 1 3 0 38 285.453 9 ↓
Mid Mid (pH 6-8) 3.56 9.77 -29.8 2 3 1 43 286.461 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) 3.56 9.28 -3.51 1 3 0 38 285.453 9 ↓
Mid Mid (pH 6-8) 3.56 9.73 -30.73 2 3 1 43 286.461 9 ↓

Analogs

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Popular Name: (2S)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(isopropylamino)propanoic (2S)-3-cyclopentylsulfanyl-2-cyc…

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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) 0.89 8.95 -25.34 2 3 0 57 271.426 7 ↓
Hi High (pH 8-9.5) 0.89 7.78 -40.79 1 3 -1 52 270.418 7 ↓

Analogs

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Popular Name: (2R)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(isopropylamino)propanoic (2R)-3-cyclopentylsulfanyl-2-cyc…

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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) 0.89 8.72 -32.4 2 3 0 57 271.426 7 ↓
Hi High (pH 8-9.5) 0.89 7.99 -45.62 1 3 -1 52 270.418 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) 2.81 6.94 -3.33 2 3 0 52 257.399 7 ↓
Mid Mid (pH 6-8) 2.81 7.24 -36.48 3 3 1 54 258.407 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) 2.81 6.94 -3.61 2 3 0 52 257.399 7 ↓
Mid Mid (pH 6-8) 2.81 7.2 -36.76 3 3 1 54 258.407 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) 3.19 7.59 -3.45 1 3 0 38 271.426 8 ↓
Mid Mid (pH 6-8) 3.19 8.4 -30.64 2 3 1 43 272.434 8 ↓

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) 3.19 8.35 -3.67 1 3 0 38 271.426 8 ↓
Mid Mid (pH 6-8) 3.19 8.75 -33.76 2 3 1 43 272.434 8 ↓

Analogs

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Popular Name: (2S)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(ethylamino)propanoic (2S)-3-cyclopentylsulfanyl-2-cyc…

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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) 0.59 8.22 -25.26 2 3 0 57 257.399 7 ↓
Hi High (pH 8-9.5) 0.59 7.09 -42.26 1 3 -1 52 256.391 7 ↓

Analogs

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Popular Name: (2R)-3-cyclopentylsulfanyl-2-cyclopropyl-2-(ethylamino)propanoic (2R)-3-cyclopentylsulfanyl-2-cyc…

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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) 0.59 8.58 -33.45 2 3 0 57 257.399 7 ↓
Hi High (pH 8-9.5) 0.59 7.62 -47.08 1 3 -1 52 256.391 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) 3.19 8.16 -3.46 1 3 0 38 271.426 8 ↓
Mid Mid (pH 6-8) 3.19 9.35 -32.82 2 3 1 43 272.434 8 ↓

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) 3.19 7.66 -3.7 1 3 0 38 271.426 8 ↓
Mid Mid (pH 6-8) 3.19 8.89 -32.66 2 3 1 43 272.434 8 ↓

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) 3.48 6.94 -2.62 1 3 0 38 285.453 8 ↓
Mid Mid (pH 6-8) 3.48 8.98 -31.84 2 3 1 43 286.461 8 ↓

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) 3.48 8.2 -3.62 1 3 0 38 285.453 8 ↓
Mid Mid (pH 6-8) 3.48 9.28 -30.5 2 3 1 43 286.461 8 ↓

Parameters Provided:

ring.id = 254007
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 = 254007 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=254007&filter.purchasability=annotated

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