UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.51 6.16 -43.73 2 3 1 42 286.833 4 ↓
Hi High (pH 8-9.5) 3.51 4.98 -6.02 1 3 0 38 285.825 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.51 6.16 -43.97 2 3 1 42 286.833 4 ↓
Hi High (pH 8-9.5) 3.51 4.98 -6.65 1 3 0 38 285.825 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-(1,3,4-thiadi…

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) 3.88 6.99 -42.45 2 3 1 42 300.86 5 ↓
Hi High (pH 8-9.5) 3.88 5.91 -6.57 1 3 0 38 299.852 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-(1,3,4-thiadi…

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) 3.88 6.99 -42.71 2 3 1 42 300.86 5 ↓
Hi High (pH 8-9.5) 3.88 5.89 -5.93 1 3 0 38 299.852 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 4.39 7.77 -43.24 2 3 1 42 314.887 6 ↓
Hi High (pH 8-9.5) 4.39 6.66 -6.56 1 3 0 38 313.879 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 4.39 7.74 -43.49 2 3 1 42 314.887 6 ↓
Hi High (pH 8-9.5) 4.39 6.64 -5.84 1 3 0 38 313.879 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.26 4.39 -49.28 3 3 1 53 272.806 3 ↓
Hi High (pH 8-9.5) 1.26 4.06 -6.99 2 3 0 52 271.798 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.26 4.38 -49.57 3 3 1 53 272.806 3 ↓
Hi High (pH 8-9.5) 1.26 4.08 -6.73 2 3 0 52 271.798 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.64 6.26 -43.71 2 3 1 42 331.284 4 ↓
Hi High (pH 8-9.5) 3.64 5.08 -6 1 3 0 38 330.276 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.64 6.25 -44.02 2 3 1 42 331.284 4 ↓
Hi High (pH 8-9.5) 3.64 5.09 -6.64 1 3 0 38 330.276 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-(1,3,4-thiadia…

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) 4.02 7.11 -42.41 2 3 1 42 345.311 5 ↓
Hi High (pH 8-9.5) 4.02 6.01 -6.56 1 3 0 38 344.303 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-(1,3,4-thiadia…

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) 4.02 7.09 -42.73 2 3 1 42 345.311 5 ↓
Hi High (pH 8-9.5) 4.02 5.99 -5.87 1 3 0 38 344.303 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-bromo-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-bromo-4-(1,3,4-thia…

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) 4.52 7.87 -43.28 2 3 1 42 359.338 6 ↓
Hi High (pH 8-9.5) 4.52 6.77 -6.51 1 3 0 38 358.33 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-bromo-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-bromo-4-(1,3,4-thia…

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) 4.52 7.86 -43.54 2 3 1 42 359.338 6 ↓
Hi High (pH 8-9.5) 4.52 6.75 -5.78 1 3 0 38 358.33 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.39 4.49 -49.33 3 3 1 53 317.257 3 ↓
Hi High (pH 8-9.5) 1.39 4.16 -6.98 2 3 0 52 316.249 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.39 4.48 -49.66 3 3 1 53 317.257 3 ↓
Hi High (pH 8-9.5) 1.39 4.19 -6.67 2 3 0 52 316.249 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(5-methyl-1,…

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) 3.22 6.89 -44.48 2 3 1 42 300.86 4 ↓
Hi High (pH 8-9.5) 3.22 5.71 -6.62 1 3 0 38 299.852 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[(5-methyl-1,…

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) 3.22 6.89 -44.27 2 3 1 42 300.86 4 ↓
Hi High (pH 8-9.5) 3.22 5.72 -5.87 1 3 0 38 299.852 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-[(5-methyl-1,…

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) 3.60 7.74 -42.32 2 3 1 42 314.887 5 ↓
Hi High (pH 8-9.5) 3.60 6.65 -6.64 1 3 0 38 313.879 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-[(5-methyl-1,…

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) 3.60 7.73 -42.58 2 3 1 42 314.887 5 ↓
Hi High (pH 8-9.5) 3.60 6.63 -5.94 1 3 0 38 313.879 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-[(5-methyl…

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) 4.10 8.51 -43.1 2 3 1 42 328.914 6 ↓
Hi High (pH 8-9.5) 4.10 7.4 -6.52 1 3 0 38 327.906 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-[(5-methyl…

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) 4.10 8.48 -43.32 2 3 1 42 328.914 6 ↓
Hi High (pH 8-9.5) 4.10 7.39 -5.82 1 3 0 38 327.906 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (1R)-1-[3-chloro-4-[(5-methyl-1,…

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) 0.97 5.11 -50.2 3 3 1 53 286.833 3 ↓
Hi High (pH 8-9.5) 0.97 4.81 -6.41 2 3 0 52 285.825 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (1S)-1-[3-chloro-4-[(5-methyl-1,…

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) 0.97 5.11 -49.92 3 3 1 53 286.833 3 ↓
Hi High (pH 8-9.5) 0.97 4.78 -7.02 2 3 0 52 285.825 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[(5-methyl-1,3…

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 6.99 -44.35 2 3 1 42 345.311 4 ↓
Hi High (pH 8-9.5) 3.35 5.82 -6.6 1 3 0 38 344.303 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-[(5-methyl-1,3…

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 6.99 -44.1 2 3 1 42 345.311 4 ↓
Hi High (pH 8-9.5) 3.35 5.82 -5.89 1 3 0 38 344.303 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-[(5-methyl-1,3…

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) 3.73 7.85 -42.33 2 3 1 42 359.338 5 ↓
Hi High (pH 8-9.5) 3.73 6.75 -6.61 1 3 0 38 358.33 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-[(5-methyl-1,3…

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) 3.73 7.83 -42.61 2 3 1 42 359.338 5 ↓
Hi High (pH 8-9.5) 3.73 6.74 -5.88 1 3 0 38 358.33 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-bromo-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-bromo-4-[(5-methyl-…

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) 4.23 8.61 -43.15 2 3 1 42 373.365 6 ↓
Hi High (pH 8-9.5) 4.23 7.51 -6.49 1 3 0 38 372.357 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-bromo-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-bromo-4-[(5-methyl-…

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) 4.23 8.61 -43.38 2 3 1 42 373.365 6 ↓
Hi High (pH 8-9.5) 4.23 7.49 -5.78 1 3 0 38 372.357 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (1R)-1-[3-bromo-4-[(5-methyl-1,3…

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) 1.10 5.22 -50.01 3 3 1 53 331.284 3 ↓
Hi High (pH 8-9.5) 1.10 4.92 -6.4 2 3 0 52 330.276 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (1S)-1-[3-bromo-4-[(5-methyl-1,3…

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) 1.10 5.22 -49.83 3 3 1 53 331.284 3 ↓
Hi High (pH 8-9.5) 1.10 4.88 -6.99 2 3 0 52 330.276 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline 2-methyl-5-(1,3,4-thiadiazol-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) 2.64 3.63 -8.48 2 3 0 52 223.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline 2-methyl-5-[(5-methyl-1,3,4-thia…

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) 2.36 4.38 -8.77 2 3 0 52 237.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline 5-nitro-2-(1,3,4-thiadiazol-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) 2.15 3.82 -10.3 2 6 0 98 254.296 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitro-aniline 2-[(5-methyl-1,3,4-thiadiazol-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) 1.87 4.56 -10.01 2 6 0 98 268.323 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methanamine [5-chloro-2-(1,3,4-thiadiazol-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) 2.58 3.63 -51.5 3 3 1 53 258.779 3 ↓
Hi High (pH 8-9.5) 2.58 3.2 -7.28 2 3 0 52 257.771 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanamine [5-chloro-2-[(5-methyl-1,3,4-thi…

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) 2.29 4.38 -51.87 3 3 1 53 272.806 3 ↓
Hi High (pH 8-9.5) 2.29 3.94 -7.28 2 3 0 52 271.798 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzonitrile 5-chloro-2-(1,3,4-thiadiazol-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) 3.15 5.96 -6.9 0 3 0 50 253.739 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile 5-chloro-2-[(5-methyl-1,3,4-thia…

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) 2.86 6.7 -6.59 0 3 0 50 267.766 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzamidine 5-chloro-2-(1,3,4-thiadiazol-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) 1.78 3.13 -37.9 4 4 1 77 271.778 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamidine 5-chloro-2-[(5-methyl-1,3,4-thia…

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) 1.49 3.85 -37.2 4 4 1 77 285.805 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N'-hydroxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzamidine 5-chloro-N'-hydroxy-2-(1,3,4-thi…

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) 1.70 2.07 -9.4 3 5 0 84 286.769 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamidine 5-chloro-N'-hydroxy-2-[(5-methyl…

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) 1.42 3.5 -8.95 3 5 0 84 300.796 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methanamine [2-chloro-6-(1,3,4-thiadiazol-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) 2.55 3.48 -44.41 3 3 1 53 258.779 3 ↓
Hi High (pH 8-9.5) 2.55 3.08 -6.81 2 3 0 52 257.771 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanamine [2-chloro-6-[(5-methyl-1,3,4-thi…

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) 2.27 4.23 -44.76 3 3 1 53 272.806 3 ↓
Hi High (pH 8-9.5) 2.27 3.83 -6.98 2 3 0 52 271.798 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)benzamidine 2-chloro-6-(1,3,4-thiadiazol-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) 1.75 2.8 -33.19 4 4 1 77 271.778 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-(1,3,4-thiadiazol-2-ylsulfanyl)benzamidine 2-chloro-N'-hydroxy-6-(1,3,4-thi…

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) 1.68 1.59 -10.45 3 5 0 84 286.769 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamidine 2-chloro-6-[(5-methyl-1,3,4-thia…

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) 1.47 3.54 -33.01 4 4 1 77 285.805 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamidine 2-chloro-N'-hydroxy-6-[(5-methyl…

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) 1.40 2.46 -9.3 3 5 0 84 300.796 3 ↓

Parameters Provided:

ring.id = 4489
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 = 4489 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4489&filter.purchasability=annotated

Embed Link to Results