UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-phenyl]-N-methyl-ethanamine (1S)-1-[4-(1H-benzimidazol-2-yls…

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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) 4.61 8.5 -47.47 3 3 1 45 318.853 4 ↓
Hi High (pH 8-9.5) 4.61 7.32 -7.5 2 3 0 41 317.845 4 ↓

Analogs

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Popular Name: (1R)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-phenyl]-N-methyl-ethanamine (1R)-1-[4-(1H-benzimidazol-2-yls…

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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) 4.61 8.49 -48.46 3 3 1 45 318.853 4 ↓
Hi High (pH 8-9.5) 4.61 7.32 -8.25 2 3 0 41 317.845 4 ↓

Analogs

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Popular Name: (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-phenyl]ethanamine (1S)-1-[4-(1H-benzimidazol-2-yls…

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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 6.73 -53.15 4 3 1 56 304.826 3 ↓
Hi High (pH 8-9.5) 2.35 6.41 -9.11 3 3 0 55 303.818 3 ↓

Analogs

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Popular Name: (1R)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-phenyl]ethanamine (1R)-1-[4-(1H-benzimidazol-2-yls…

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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 6.72 -54.3 4 3 1 56 304.826 3 ↓
Hi High (pH 8-9.5) 2.35 6.4 -8.42 3 3 0 55 303.818 3 ↓

Analogs

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Popular Name: (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromo-phenyl]ethanamine (1S)-1-[4-(1H-benzimidazol-2-yls…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 6.81 -53.1 4 3 1 56 349.277 3 ↓
Hi High (pH 8-9.5) 2.48 6.47 -8.08 3 3 0 55 348.269 3 ↓

Analogs

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Popular Name: (1R)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromo-phenyl]ethanamine (1R)-1-[4-(1H-benzimidazol-2-yls…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 6.8 -54.2 4 3 1 56 349.277 3 ↓
Hi High (pH 8-9.5) 2.48 6.47 -8.47 3 3 0 55 348.269 3 ↓

Analogs

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Popular Name: 5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-aniline 5-[(6-ethoxy-1H-benzimidazol-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.15 6.38 -8.69 3 4 0 64 299.399 4 ↓

Analogs

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Popular Name: 5-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-aniline 5-(1H-benzimidazol-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) 3.74 6.16 -9.05 3 3 0 55 255.346 2 ↓

Analogs

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Popular Name: 5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-aniline 5-[(6-methoxy-1H-benzimidazol-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.77 5.45 -8.89 3 4 0 64 285.372 3 ↓

Analogs

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Popular Name: 1-(2-(Diethylamino)ethyl)-2-((p-propylphenyl)thio)benzimidazole dipicrate; Benzimidazole, 1-(2-(diethylamino)ethyl)-2-((p-propylphenyl)thio)-, dipicrate; LS-32876 1-(2-(Diethylamino)ethyl)-2-((p-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.04 14.17 -43.86 1 3 1 22 368.57 9 ↓
Hi High (pH 8-9.5) 6.04 11.86 -8.07 0 3 0 21 367.562 9 ↓

Analogs

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Popular Name: 4,6-dichloro-2-(4-nitrophenyl)sulfanyl-1H-benzimidazole 4,6-dichloro-2-(4-nitrophenyl)su…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.10 9.2 -11.16 1 5 0 75 340.191 3 ↓

Analogs

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Popular Name: 4,6-dichloro-2-(3,5-dinitrophenyl)sulfanyl-1H-benzimidazole 4,6-dichloro-2-(3,5-dinitropheny…

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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) 4.99 9.87 -12.15 1 8 0 120 385.188 4 ↓

Analogs

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Popular Name: 4,6-dibromo-2-(4-nitrophenyl)sulfanyl-1H-benzimidazole 4,6-dibromo-2-(4-nitrophenyl)sul…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.36 9.41 -11.14 1 5 0 75 429.093 3 ↓

Analogs

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Popular Name: 4,6-dibromo-2-(3,5-dinitrophenyl)sulfanyl-1H-benzimidazole 4,6-dibromo-2-(3,5-dinitrophenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.25 10.08 -12.14 1 8 0 120 474.09 4 ↓

Analogs

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Popular Name: 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-aniline 2-(1H-benzimidazol-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) 3.25 6.17 -10.2 3 6 0 101 286.316 3 ↓

Analogs

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Popular Name: [2-(1H-benzimidazol-2-ylsulfanyl)-5-chloro-phenyl]methanamine [2-(1H-benzimidazol-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) 3.67 5.67 -45.37 4 3 1 56 290.799 3 ↓
Hi High (pH 8-9.5) 3.67 5.28 -7.55 3 3 0 55 289.791 3 ↓
Lo Low (pH 4.5-6) 3.67 6.28 -95.66 5 3 2 58 291.807 3 ↓

Analogs

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Popular Name: [5-chloro-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]methanamine [5-chloro-2-[(6-methoxy-1H-benzi…

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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) 3.70 4.96 -46.23 4 4 1 66 320.825 4 ↓
Hi High (pH 8-9.5) 3.70 4.54 -7.42 3 4 0 64 319.817 4 ↓
Lo Low (pH 4.5-6) 3.70 5.55 -97.53 5 4 2 67 321.833 4 ↓

Analogs

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Popular Name: 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-5-chloro-benzonitrile 2-[(6-amino-1H-benzimidazol-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) 3.29 6.17 -10.79 3 4 0 78 300.774 2 ↓
Lo Low (pH 4.5-6) 3.29 6.46 -30.43 4 4 1 80 301.782 2 ↓

Analogs

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Popular Name: 2-(1H-benzimidazol-2-ylsulfanyl)-5-chloro-benzonitrile 2-(1H-benzimidazol-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) 4.24 8.3 -10.4 1 3 0 52 285.759 2 ↓
Lo Low (pH 4.5-6) 4.24 8.61 -30.88 2 3 1 54 286.767 2 ↓

Analogs

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Popular Name: 5-chloro-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile 5-chloro-2-[(6-methoxy-1H-benzim…

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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) 4.27 7.59 -10.57 1 4 0 62 315.785 3 ↓
Lo Low (pH 4.5-6) 4.27 7.88 -32.49 2 4 1 63 316.793 3 ↓

Analogs

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Popular Name: 2-(1H-benzimidazol-2-ylsulfanyl)-5-chloro-benzamidine 2-(1H-benzimidazol-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) 2.87 5.48 -32.01 5 4 1 80 303.798 3 ↓
Lo Low (pH 4.5-6) 2.87 5.78 -83.04 6 4 2 82 304.806 3 ↓

Analogs

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Popular Name: 2-(1H-benzimidazol-2-ylsulfanyl)-5-chloro-N'-hydroxy-benzamidine 2-(1H-benzimidazol-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) 2.80 4.72 -10.2 4 5 0 87 318.789 3 ↓
Lo Low (pH 4.5-6) 2.80 5.41 -27.34 5 5 1 89 319.797 3 ↓

Analogs

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Popular Name: [2-(1H-benzimidazol-2-ylsulfanyl)-6-chloro-phenyl]methanamine [2-(1H-benzimidazol-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) 3.65 5.57 -40.36 4 3 1 56 290.799 3 ↓
Hi High (pH 8-9.5) 3.65 5.17 -8.25 3 3 0 55 289.791 3 ↓

Analogs

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Popular Name: 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-6-chloro-benzonitrile 2-[(6-amino-1H-benzimidazol-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) 3.27 6.08 -13.57 3 4 0 78 300.774 2 ↓

Analogs

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Popular Name: 2-(1H-benzimidazol-2-ylsulfanyl)-6-chloro-benzamidine 2-(1H-benzimidazol-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) 2.85 5.14 -29.24 5 4 1 80 303.798 3 ↓

Analogs

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Popular Name: 2-(1H-benzimidazol-2-ylsulfanyl)-6-chloro-N'-hydroxy-benzamidine 2-(1H-benzimidazol-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) 2.78 4.18 -9.64 4 5 0 87 318.789 3 ↓

Analogs

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Popular Name: 2-(1H-benzimidazol-2-ylsulfanyl)-6-chloro-benzonitrile 2-(1H-benzimidazol-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) 4.22 8.2 -13.14 1 3 0 52 285.759 2 ↓

Analogs

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Popular Name: 2-chloro-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile 2-chloro-6-[(6-methoxy-1H-benzim…

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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) 4.25 7.49 -13.28 1 4 0 62 315.785 3 ↓

Analogs

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Popular Name: 5-bromo-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]aniline 5-bromo-2-[(6-ethoxy-1H-benzimid…

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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) 4.51 6.24 -9.07 3 4 0 64 364.268 4 ↓

Analogs

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Popular Name: 3-chloro-4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]aniline 3-chloro-4-[(6-ethoxy-1H-benzimi…

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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) 3.97 6.02 -11.5 3 4 0 64 319.817 4 ↓

Analogs

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Popular Name: 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile 4-[(6-ethoxy-1H-benzimidazol-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.04 8.14 -10.4 1 4 0 62 295.367 4 ↓

Analogs

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Popular Name: 4-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic 4-[(5-methyl-1H-benzimidazol-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.22 8.72 -52.46 1 4 -1 69 283.332 3 ↓
Lo Low (pH 4.5-6) 4.22 9.09 -53.43 2 4 0 70 284.34 3 ↓

Analogs

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Popular Name: 3-fluoro-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic 3-fluoro-2-[(5-methyl-1H-benzimi…

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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) 3.94 8.65 -55.1 1 4 -1 69 301.322 3 ↓
Lo Low (pH 4.5-6) 3.94 9.03 -32.38 2 4 0 70 302.33 3 ↓

Analogs

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Popular Name: 5-chloro-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic 5-chloro-2-[(5-methyl-1H-benzimi…

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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) 4.48 8.89 -53.65 1 4 -1 69 317.777 3 ↓
Lo Low (pH 4.5-6) 4.48 9.4 -40.75 2 4 0 70 318.785 3 ↓

Analogs

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Popular Name: 3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline 3-[(5-methyl-1H-benzimidazol-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.36 6.05 -8.65 3 3 0 55 255.346 2 ↓
Lo Low (pH 4.5-6) 3.36 6.42 -22.81 4 3 1 56 256.354 2 ↓

Analogs

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Popular Name: 5-chloro-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline 5-chloro-2-[(5-methyl-1H-benzimi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.39 6.66 -7.37 3 3 0 55 289.791 2 ↓
Lo Low (pH 4.5-6) 4.39 6.93 -26.02 4 3 1 56 290.799 2 ↓

Analogs

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Popular Name: 4-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline 4-[(5-methyl-1H-benzimidazol-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 6.06 -8.76 3 3 0 55 255.346 2 ↓
Lo Low (pH 4.5-6) 3.38 6.42 -22.56 4 3 1 56 256.354 2 ↓

Analogs

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Popular Name: 3-fluoro-4-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline 3-fluoro-4-[(5-methyl-1H-benzimi…

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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) 3.47 6.1 -10.66 3 3 0 55 273.336 2 ↓
Lo Low (pH 4.5-6) 3.47 6.38 -24.91 4 3 1 56 274.344 2 ↓

Analogs

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Popular Name: 3,5-difluoro-4-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline 3,5-difluoro-4-[(5-methyl-1H-ben…

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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 6.13 -11.01 3 3 0 55 291.326 2 ↓
Lo Low (pH 4.5-6) 3.56 6.52 -21.75 4 3 1 56 292.334 2 ↓

Analogs

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Popular Name: 5-amino-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile 5-amino-2-[(5-methyl-1H-benzimid…

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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) 3.06 6.33 -12.36 3 4 0 78 280.356 2 ↓
Lo Low (pH 4.5-6) 3.06 6.62 -28.7 4 4 1 80 281.364 2 ↓

Analogs

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Popular Name: N'-hydroxy-4-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzamidine N'-hydroxy-4-[(5-methyl-1H-benzi…

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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) 2.62 5.07 -10.89 4 5 0 87 298.371 3 ↓
Lo Low (pH 4.5-6) 2.62 5.45 -29.86 5 5 1 89 299.379 3 ↓

Analogs

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Popular Name: N'-hydroxy-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzamidine N'-hydroxy-2-[(5-methyl-1H-benzi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 5.08 -12.2 4 5 0 87 298.371 3 ↓
Lo Low (pH 4.5-6) 2.57 5.55 -25.84 5 5 1 89 299.379 3 ↓

Analogs

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Popular Name: 4-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzamidine 4-[(5-methyl-1H-benzimidazol-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 6.04 -38.44 5 4 1 80 283.38 3 ↓
Lo Low (pH 4.5-6) 2.69 6.42 -76.59 6 4 2 82 284.388 3 ↓

Analogs

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Popular Name: 2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzamidine 2-[(5-methyl-1H-benzimidazol-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 5.64 -30.64 5 4 1 80 283.38 3 ↓
Lo Low (pH 4.5-6) 2.64 5.94 -78.55 6 4 2 82 284.388 3 ↓

Analogs

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Popular Name: 3-fluoro-4-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzamidine 3-fluoro-4-[(5-methyl-1H-benzimi…

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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) 2.78 6.09 -42.25 5 4 1 80 301.37 3 ↓
Lo Low (pH 4.5-6) 2.78 6.37 -78.99 6 4 2 82 302.378 3 ↓

Analogs

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Popular Name: 5-chloro-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzamidine 5-chloro-2-[(5-methyl-1H-benzimi…

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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) 3.30 6.14 -31.81 5 4 1 80 317.825 3 ↓
Lo Low (pH 4.5-6) 3.30 6.44 -83.27 6 4 2 82 318.833 3 ↓

Analogs

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Popular Name: 1-[4-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanone 1-[4-[(5-methyl-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) 4.20 8.57 -11.27 1 3 0 46 282.368 3 ↓
Lo Low (pH 4.5-6) 4.20 8.97 -29.81 2 3 1 47 283.376 3 ↓

Analogs

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Popular Name: [5-chloro-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]methanamine [5-chloro-2-[(5-methyl-1H-benzim…

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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) 4.10 6.35 -45.16 4 3 1 56 304.826 3 ↓
Hi High (pH 8-9.5) 4.10 5.92 -7.17 3 3 0 55 303.818 3 ↓
Lo Low (pH 4.5-6) 4.10 6.93 -95.66 5 3 2 58 305.834 3 ↓

Analogs

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Popular Name: 5-amino-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic 5-amino-2-[(5-methyl-1H-benzimid…

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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 6.24 -58.92 3 5 -1 95 298.347 3 ↓
Lo Low (pH 4.5-6) 2.88 6.77 -42.52 4 5 0 96 299.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic 3-amino-4-[(5-methyl-1H-benzimid…

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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) 3.63 6.67 -53.92 3 5 -1 95 298.347 3 ↓
Lo Low (pH 4.5-6) 3.63 6.96 -55.59 4 5 0 96 299.355 3 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

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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 = 4378 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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