UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(4-methylthia…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.35 -49.53 2 2 1 29 299.872 4 ↓
Hi High (pH 8-9.5) 4.07 6.17 -7.25 1 2 0 25 298.864 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(4-methylthia…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.34 -49.15 2 2 1 29 299.872 4 ↓
Hi High (pH 8-9.5) 4.07 6.18 -6.79 1 2 0 25 298.864 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-(4-methylthia…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.44 8.21 -49.9 2 2 1 29 313.899 5 ↓
Hi High (pH 8-9.5) 4.44 7.11 -6.85 1 2 0 25 312.891 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-(4-methylthia…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.44 8.2 -49.6 2 2 1 29 313.899 5 ↓
Hi High (pH 8-9.5) 4.44 7.09 -6.12 1 2 0 25 312.891 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]ethanamine (1R)-1-[3-chloro-4-(4-methylthia…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.82 5.57 -55.27 3 2 1 41 285.845 3 ↓
Hi High (pH 8-9.5) 1.82 5.27 -7.45 2 2 0 39 284.837 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]ethanamine (1S)-1-[3-chloro-4-(4-methylthia…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.82 5.57 -54.89 3 2 1 41 285.845 3 ↓
Hi High (pH 8-9.5) 1.82 5.24 -7.56 2 2 0 39 284.837 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-(4-methylthiaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.44 -49.41 2 2 1 29 344.323 4 ↓
Hi High (pH 8-9.5) 4.20 6.26 -7.14 1 2 0 25 343.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-(4-methylthiaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.43 -49.03 2 2 1 29 344.323 4 ↓
Hi High (pH 8-9.5) 4.20 6.26 -6.72 1 2 0 25 343.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-(4-methylthiaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.58 8.29 -49.94 2 2 1 29 358.35 5 ↓
Hi High (pH 8-9.5) 4.58 7.2 -6.77 1 2 0 25 357.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-(4-methylthiaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.58 8.28 -49.64 2 2 1 29 358.35 5 ↓
Hi High (pH 8-9.5) 4.58 7.18 -6 1 2 0 25 357.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]ethanamine (1R)-1-[3-bromo-4-(4-methylthiaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.95 5.66 -55.13 3 2 1 41 330.296 3 ↓
Hi High (pH 8-9.5) 1.95 5.36 -7.33 2 2 0 39 329.288 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(4-methylthiazol-2-yl)sulfanyl-phenyl]ethanamine (1S)-1-[3-bromo-4-(4-methylthiaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.95 5.66 -54.73 3 2 1 41 330.296 3 ↓
Hi High (pH 8-9.5) 1.95 5.33 -7.43 2 2 0 39 329.288 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chloro-4-thiazol-2-ylsulfanyl-phenyl)-N-methyl-ethanamine (1S)-1-(3-chloro-4-thiazol-2-yls…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.85 6.83 -45.64 2 2 1 29 285.845 4 ↓
Hi High (pH 8-9.5) 3.85 5.66 -4.99 1 2 0 25 284.837 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chloro-4-thiazol-2-ylsulfanyl-phenyl)-N-methyl-ethanamine (1R)-1-(3-chloro-4-thiazol-2-yls…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.85 6.84 -46.19 2 2 1 29 285.845 4 ↓
Hi High (pH 8-9.5) 3.85 5.66 -5.8 1 2 0 25 284.837 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chloro-4-thiazol-2-ylsulfanyl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-chloro-4-thiazol-2-yls…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.68 -44.19 2 2 1 29 299.872 5 ↓
Hi High (pH 8-9.5) 4.22 6.58 -5.91 1 2 0 25 298.864 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chloro-4-thiazol-2-ylsulfanyl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-chloro-4-thiazol-2-yls…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.66 -44.79 2 2 1 29 299.872 5 ↓
Hi High (pH 8-9.5) 4.22 6.57 -4.89 1 2 0 25 298.864 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-chloro-4-thiazol-2-ylsulfanyl-phenyl)ethyl]propan-1-amine N-[(1S)-1-(3-chloro-4-thiazol-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.72 8.43 -45.08 2 2 1 29 313.899 6 ↓
Hi High (pH 8-9.5) 4.72 7.34 -5.8 1 2 0 25 312.891 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-chloro-4-thiazol-2-ylsulfanyl-phenyl)ethyl]propan-1-amine N-[(1R)-1-(3-chloro-4-thiazol-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.72 8.44 -45.66 2 2 1 29 313.899 6 ↓
Hi High (pH 8-9.5) 4.72 7.32 -4.81 1 2 0 25 312.891 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chloro-4-thiazol-2-ylsulfanyl-phenyl)ethanamine (1S)-1-(3-chloro-4-thiazol-2-yls…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.59 5.06 -51.37 3 2 1 41 271.818 3 ↓
Hi High (pH 8-9.5) 1.59 4.73 -6.41 2 2 0 39 270.81 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chloro-4-thiazol-2-ylsulfanyl-phenyl)ethanamine (1R)-1-(3-chloro-4-thiazol-2-yls…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.59 5.06 -52.07 3 2 1 41 271.818 3 ↓
Hi High (pH 8-9.5) 1.59 4.76 -5.49 2 2 0 39 270.81 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-4-thiazol-2-ylsulfanyl-phenyl)-N-methyl-ethanamine (1S)-1-(3-bromo-4-thiazol-2-ylsu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.98 6.91 -46.22 2 2 1 29 330.296 4 ↓
Hi High (pH 8-9.5) 3.98 5.74 -4.99 1 2 0 25 329.288 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-thiazol-2-ylsulfanyl-phenyl)-N-methyl-ethanamine (1R)-1-(3-bromo-4-thiazol-2-ylsu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.98 6.91 -45.53 2 2 1 29 330.296 4 ↓
Hi High (pH 8-9.5) 3.98 5.75 -5.92 1 2 0 25 329.288 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-4-thiazol-2-ylsulfanyl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-bromo-4-thiazol-2-ylsu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.35 7.77 -44.71 2 2 1 29 344.323 5 ↓
Hi High (pH 8-9.5) 4.35 6.67 -5.43 1 2 0 25 343.315 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-thiazol-2-ylsulfanyl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-bromo-4-thiazol-2-ylsu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.35 7.75 -44.14 2 2 1 29 344.323 5 ↓
Hi High (pH 8-9.5) 4.35 6.65 -4.63 1 2 0 25 343.315 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-4-thiazol-2-ylsulfanyl-phenyl)ethanamine (1S)-1-(3-bromo-4-thiazol-2-ylsu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.73 5.15 -52.06 3 2 1 41 316.269 3 ↓
Hi High (pH 8-9.5) 1.73 4.82 -6.07 2 2 0 39 315.261 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-thiazol-2-ylsulfanyl-phenyl)ethanamine (1R)-1-(3-bromo-4-thiazol-2-ylsu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.73 5.14 -51.25 3 2 1 41 316.269 3 ↓
Hi High (pH 8-9.5) 1.73 4.85 -5.19 2 2 0 39 315.261 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-methyl-2-(4-methyl-3-nitro-phenyl)sulfanyl-thiazol-5-yl]acetic 2-[4-methyl-2-(4-methyl-3-nitro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.34 9.22 -49.61 0 6 -1 99 323.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-(4-methylthiazol-2-yl)sulfanyl-aniline 2-methyl-5-(4-methylthiazol-2-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.20 5.02 -7.13 2 2 0 39 236.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-thiazol-2-ylsulfanyl-aniline 2-methyl-5-thiazol-2-ylsulfanyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.49 -6.49 2 2 0 39 222.338 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-methyl-2-(3-nitrophenyl)sulfanyl-thiazol-5-yl]acetic 2-[4-methyl-2-(3-nitrophenyl)sul…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.94 8.59 -50.19 0 6 -1 99 309.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylthiazol-2-yl)sulfanyl-5-nitro-aniline 2-(4-methylthiazol-2-yl)sulfanyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.71 4.41 -8.82 2 5 0 85 267.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-thiazol-2-ylsulfanyl-aniline 5-nitro-2-thiazol-2-ylsulfanyl-a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.49 3.94 -8.61 2 5 0 85 253.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(4-chloro-2-cyano-phenyl)sulfanyl-4-methyl-thiazol-5-yl]acetic 2-[2-(4-chloro-2-cyano-phenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.68 -50.97 0 4 -1 77 323.806 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-2-(4-methylthiazol-2-yl)sulfanyl-phenyl]methanamine [5-chloro-2-(4-methylthiazol-2-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.13 4.73 -43.67 3 2 1 41 271.818 3 ↓
Hi High (pH 8-9.5) 3.13 4.31 -6.16 2 2 0 39 270.81 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-thiazol-2-ylsulfanyl-phenyl)methanamine (5-chloro-2-thiazol-2-ylsulfanyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.91 4.2 -42.2 3 2 1 41 257.791 3 ↓
Hi High (pH 8-9.5) 2.91 3.81 -4.99 2 2 0 39 256.783 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(4-methylthiazol-2-yl)sulfanyl-benzonitrile 5-chloro-2-(4-methylthiazol-2-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.15 -9.82 0 2 0 37 266.778 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-thiazol-2-ylsulfanyl-benzonitrile 5-chloro-2-thiazol-2-ylsulfanyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.63 -7.57 0 2 0 37 252.751 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(4-methylthiazol-2-yl)sulfanyl-benzamidine 5-chloro-2-(4-methylthiazol-2-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.33 -33.14 4 3 1 65 284.817 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-thiazol-2-ylsulfanyl-benzamidine 5-chloro-2-thiazol-2-ylsulfanyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.8 -29.72 4 3 1 65 270.79 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N'-hydroxy-2-(4-methylthiazol-2-yl)sulfanyl-benzamidine 5-chloro-N'-hydroxy-2-(4-methylt…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.26 3.99 -8.91 3 4 0 72 299.808 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N'-hydroxy-2-thiazol-2-ylsulfanyl-benzamidine 5-chloro-N'-hydroxy-2-thiazol-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.04 2.73 -8.67 3 4 0 72 285.781 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(3-chloro-2-cyano-phenyl)sulfanyl-4-methyl-thiazol-5-yl]acetic 2-[2-(3-chloro-2-cyano-phenyl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.58 -54.91 0 4 -1 77 323.806 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-6-(4-methylthiazol-2-yl)sulfanyl-phenyl]methanamine [2-chloro-6-(4-methylthiazol-2-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.62 -38.68 3 2 1 41 271.818 3 ↓
Hi High (pH 8-9.5) 3.11 4.22 -6.97 2 2 0 39 270.81 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chloro-6-thiazol-2-ylsulfanyl-phenyl)methanamine (2-chloro-6-thiazol-2-ylsulfanyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.89 4.09 -37.22 3 2 1 41 257.791 3 ↓
Hi High (pH 8-9.5) 2.89 3.69 -5.74 2 2 0 39 256.783 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(4-methylthiazol-2-yl)sulfanyl-benzamidine 2-chloro-6-(4-methylthiazol-2-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.31 4 -30.57 4 3 1 65 284.817 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-(4-methylthiazol-2-yl)sulfanyl-benzamidine 2-chloro-N'-hydroxy-6-(4-methylt…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.24 2.95 -11.25 3 4 0 72 299.808 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-thiazol-2-ylsulfanyl-benzamidine 2-chloro-6-thiazol-2-ylsulfanyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.47 -27.3 4 3 1 65 270.79 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-thiazol-2-ylsulfanyl-benzamidine 2-chloro-N'-hydroxy-6-thiazol-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.02 2.47 -8.56 3 4 0 72 285.781 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-thiazol-2-ylsulfanyl-benzonitrile 2-chloro-6-thiazol-2-ylsulfanyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.46 6.53 -10.24 0 2 0 37 252.751 2 ↓

Analogs

42804174
42804174

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylthiazol-2-yl)sulfanylbenzoic 2-(4-methylthiazol-2-yl)sulfanyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.83 -55.98 0 3 -1 53 250.324 3 ↓

Parameters Provided:

ring.id = 4501
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 = 4501 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4501&filter.purchasability=annotated

Embed Link to Results