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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chloro-phenyl]-N-methyl-ethanamine (1S)-1-[4-(1,3-benzoxazol-2-ylsu…

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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) 4.71 6.69 -50.77 2 3 1 43 319.837 4 ↓
Hi High (pH 8-9.5) 4.71 5.52 -8.34 1 3 0 38 318.829 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chloro-phenyl]-N-methyl-ethanamine (1R)-1-[4-(1,3-benzoxazol-2-ylsu…

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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) 4.71 6.69 -49.99 2 3 1 43 319.837 4 ↓
Hi High (pH 8-9.5) 4.71 5.52 -9.43 1 3 0 38 318.829 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chloro-phenyl]ethanamine (1S)-1-[4-(1,3-benzoxazol-2-ylsu…

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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 4.93 -56.66 3 3 1 54 305.81 3 ↓
Hi High (pH 8-9.5) 2.46 4.62 -8.65 2 3 0 52 304.802 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chloro-phenyl]ethanamine (1R)-1-[4-(1,3-benzoxazol-2-ylsu…

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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 4.92 -55.82 3 3 1 54 305.81 3 ↓
Hi High (pH 8-9.5) 2.46 4.59 -9.73 2 3 0 52 304.802 3 ↓

Analogs

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Popular Name: (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-bromo-phenyl]-N-methyl-ethanamine (1S)-1-[4-(1,3-benzoxazol-2-ylsu…

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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) 4.84 6.79 -49.99 2 3 1 43 364.288 4 ↓
Hi High (pH 8-9.5) 4.84 5.61 -8 1 3 0 38 363.28 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-bromo-phenyl]-N-methyl-ethanamine (1R)-1-[4-(1,3-benzoxazol-2-ylsu…

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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) 4.84 6.78 -50.62 2 3 1 43 364.288 4 ↓
Hi High (pH 8-9.5) 4.84 5.61 -8.81 1 3 0 38 363.28 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-bromo-phenyl]ethanamine (1S)-1-[4-(1,3-benzoxazol-2-ylsu…

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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) 2.59 5.02 -55.9 3 3 1 54 350.261 3 ↓
Hi High (pH 8-9.5) 2.59 4.71 -8.33 2 3 0 52 349.253 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-bromo-phenyl]ethanamine (1R)-1-[4-(1,3-benzoxazol-2-ylsu…

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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) 2.59 5.01 -56.59 3 3 1 54 350.261 3 ↓
Hi High (pH 8-9.5) 2.59 4.67 -9.29 2 3 0 52 349.253 3 ↓

Analogs

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Popular Name: 5-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-aniline 5-(1,3-benzoxazol-2-ylsulfanyl)-…

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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) 3.84 4.36 -9.47 2 3 0 52 256.33 2 ↓

Analogs

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Popular Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-5-nitro-aniline 2-(1,3-benzoxazol-2-ylsulfanyl)-…

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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 4.25 -10.27 2 6 0 98 287.3 3 ↓

Analogs

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Popular Name: [2-(1,3-benzoxazol-2-ylsulfanyl)-5-chloro-phenyl]methanamine [2-(1,3-benzoxazol-2-ylsulfanyl)…

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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) 3.77 3.95 -45.74 3 3 1 54 291.783 3 ↓
Hi High (pH 8-9.5) 3.77 3.56 -8.26 2 3 0 52 290.775 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-chloro-benzonitrile 2-[(6-amino-1,3-benzoxazol-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) 3.40 4.37 -12.08 2 4 0 76 301.758 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-chloro-benzonitrile 2-[(5-amino-1,3-benzoxazol-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) 3.40 4.23 -13.29 2 4 0 76 301.758 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-5-chloro-benzonitrile 2-(1,3-benzoxazol-2-ylsulfanyl)-…

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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) 4.34 6.38 -12.58 0 3 0 50 286.743 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-5-chloro-benzamidine 2-(1,3-benzoxazol-2-ylsulfanyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 3.57 -34.19 4 4 1 78 304.782 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-5-chloro-N'-hydroxy-benzamidine 2-(1,3-benzoxazol-2-ylsulfanyl)-…

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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 2.42 -10.84 3 5 0 85 319.773 3 ↓

Analogs

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Popular Name: [2-(1,3-benzoxazol-2-ylsulfanyl)-6-chloro-phenyl]methanamine [2-(1,3-benzoxazol-2-ylsulfanyl)…

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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) 3.75 3.84 -40.86 3 3 1 54 291.783 3 ↓
Hi High (pH 8-9.5) 3.75 3.44 -9.59 2 3 0 52 290.775 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-6-chloro-benzonitrile 2-[(6-amino-1,3-benzoxazol-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) 3.37 4.28 -15.12 2 4 0 76 301.758 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-6-chloro-benzonitrile 2-[(5-amino-1,3-benzoxazol-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) 3.37 4.14 -16.33 2 4 0 76 301.758 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-6-chloro-benzamidine 2-(1,3-benzoxazol-2-ylsulfanyl)-…

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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) 2.95 3.23 -31.64 4 4 1 78 304.782 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-6-chloro-N'-hydroxy-benzamidine 2-(1,3-benzoxazol-2-ylsulfanyl)-…

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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 2.1 -12.29 3 5 0 85 319.773 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-6-chloro-benzonitrile 2-(1,3-benzoxazol-2-ylsulfanyl)-…

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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) 4.32 6.29 -15.59 0 3 0 50 286.743 2 ↓

Analogs

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Popular Name: 2-[(2-nitro-4-triflyl-phenyl)thio]-1,3-benzoxazole 2-[(2-nitro-4-triflyl-phenyl)thi…

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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) 6.29 -2.73 -16.28 0 7 0 105 404.347 5 ↓

Analogs

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Popular Name: 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-4-chloro-benzonitrile 2-[(6-amino-1,3-benzoxazol-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) 3.40 4.37 -12.17 2 4 0 76 301.758 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-4-chloro-benzonitrile 2-[(5-amino-1,3-benzoxazol-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) 3.40 4.23 -13.34 2 4 0 76 301.758 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(1,3-benzoxazol-2-ylsulfanyl)-4-chloro-phenyl]methanamine [2-(1,3-benzoxazol-2-ylsulfanyl)…

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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) 3.77 3.93 -48.11 3 3 1 54 291.783 3 ↓
Hi High (pH 8-9.5) 3.77 3.51 -9.38 2 3 0 52 290.775 3 ↓

Analogs

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Popular Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-4-chloro-benzoic 2-(1,3-benzoxazol-2-ylsulfanyl)-…

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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) 4.16 6.47 -53.25 0 4 -1 66 304.734 3 ↓

Analogs

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Popular Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-4-chloro-benzamidine 2-(1,3-benzoxazol-2-ylsulfanyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 3.56 -36.17 4 4 1 78 304.782 3 ↓

Analogs

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Popular Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-4-chloro-N'-hydroxy-benzamidine 2-(1,3-benzoxazol-2-ylsulfanyl)-…

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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 2.43 -11.15 3 5 0 85 319.773 3 ↓

Analogs

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Popular Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-4-chloro-benzonitrile 2-(1,3-benzoxazol-2-ylsulfanyl)-…

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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) 4.34 6.37 -12.64 0 3 0 50 286.743 2 ↓

Analogs

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Popular Name: 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-chloro-benzonitrile 4-[(6-amino-1,3-benzoxazol-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) 3.40 4.42 -10.87 2 4 0 76 301.758 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-chloro-benzonitrile 4-[(5-amino-1,3-benzoxazol-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) 3.40 4.28 -11.92 2 4 0 76 301.758 2 ↓

Analogs

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Popular Name: [4-(1,3-benzoxazol-2-ylsulfanyl)-3-chloro-phenyl]methanamine [4-(1,3-benzoxazol-2-ylsulfanyl)…

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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) 3.77 4.07 -60 3 3 1 54 291.783 3 ↓
Hi High (pH 8-9.5) 3.77 3.67 -10 2 3 0 52 290.775 3 ↓

Analogs

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Popular Name: 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chloro-benzonitrile 4-(1,3-benzoxazol-2-ylsulfanyl)-…

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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) 4.34 6.43 -11.22 0 3 0 50 286.743 2 ↓

Analogs

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Popular Name: 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chloro-benzamidine 4-(1,3-benzoxazol-2-ylsulfanyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 3.91 -46.02 4 4 1 78 304.782 3 ↓

Analogs

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Popular Name: 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chloro-N'-hydroxy-benzamidine 4-(1,3-benzoxazol-2-ylsulfanyl)-…

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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 2.71 -14.14 3 5 0 85 319.773 3 ↓

Analogs

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Popular Name: 4-(1,3-benzoxazol-2-ylsulfanyl)-3-chloro-benzoic 4-(1,3-benzoxazol-2-ylsulfanyl)-…

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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) 4.50 6.58 -47.4 0 4 -1 66 304.734 3 ↓

Analogs

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Popular Name: 4-(1,3-benzoxazol-2-ylsulfanyl)-3,5-difluoro-benzoic 4-(1,3-benzoxazol-2-ylsulfanyl)-…

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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) 4.08 6.23 -43.14 0 4 -1 66 306.269 3 ↓

Analogs

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Popular Name: 4-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoic 4-amino-2-(1,3-benzoxazol-2-ylsu…

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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 3.83 -61.69 2 5 -1 92 285.304 3 ↓

Analogs

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Popular Name: 2-(2-methoxyphenyl)sulfanyl-1,3-benzoxazole 2-(2-methoxyphenyl)sulfanyl-1,3-…

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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) 3.99 5.04 -11.27 0 3 0 35 257.314 3 ↓

Analogs

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Popular Name: 3-amino-4-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide 3-amino-4-(1,3-benzoxazol-2-ylsu…

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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) 2.09 -1.5 -15.65 4 6 0 112 321.383 3 ↓

Analogs

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Popular Name: 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]benzonitrile 4-[(6-amino-1,3-benzoxazol-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) 2.79 3.97 -10.45 2 4 0 76 267.313 2 ↓

Analogs

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Popular Name: 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]benzonitrile 2-[(6-amino-1,3-benzoxazol-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) 2.74 3.86 -14.72 2 4 0 76 267.313 2 ↓

Analogs

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Popular Name: 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-fluoro-benzonitrile 4-[(6-amino-1,3-benzoxazol-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) 2.88 4.02 -11.86 2 4 0 76 285.303 2 ↓

Analogs

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Popular Name: 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]benzonitrile 4-[(5-amino-1,3-benzoxazol-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) 2.79 3.83 -11.37 2 4 0 76 267.313 2 ↓

Analogs

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Popular Name: 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]benzonitrile 2-[(5-amino-1,3-benzoxazol-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) 2.74 3.72 -16.07 2 4 0 76 267.313 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-3-fluoro-benzonitrile 4-[(5-amino-1,3-benzoxazol-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) 2.88 3.87 -12.78 2 4 0 76 285.303 2 ↓

Parameters Provided:

ring.id = 4477
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 = 4477 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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