UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(methylami…

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) 2.28 5.84 -51.67 3 5 1 67 299.807 4 ↓
Hi High (pH 8-9.5) 2.28 4.67 -8.46 2 5 0 63 298.799 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(methylami…

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) 2.28 5.85 -52.53 3 5 1 67 299.807 4 ↓
Hi High (pH 8-9.5) 2.28 4.67 -9.08 2 5 0 63 298.799 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(ethylamin…

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) 2.65 6.71 -50.34 3 5 1 67 313.834 5 ↓
Hi High (pH 8-9.5) 2.65 5.6 -9.18 2 5 0 63 312.826 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(ethylamin…

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) 2.65 6.69 -51.1 3 5 1 67 313.834 5 ↓
Hi High (pH 8-9.5) 2.65 5.58 -8.41 2 5 0 63 312.826 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1S)-1-(propylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(propylami…

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) 3.16 7.46 -51.36 3 5 1 67 327.861 6 ↓
Hi High (pH 8-9.5) 3.16 6.35 -9.12 2 5 0 63 326.853 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1R)-1-(propylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(propylami…

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) 3.16 7.44 -52.22 3 5 1 67 327.861 6 ↓
Hi High (pH 8-9.5) 3.16 6.33 -8.29 2 5 0 63 326.853 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-chlor…

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) 0.03 4.08 -57.37 4 5 1 78 285.78 3 ↓
Hi High (pH 8-9.5) 0.03 3.77 -8.58 3 5 0 77 284.772 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-chlor…

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) 0.03 4.07 -58.33 4 5 1 78 285.78 3 ↓
Hi High (pH 8-9.5) 0.03 3.74 -9.49 3 5 0 77 284.772 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(methylamin…

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) 2.41 5.92 -52.69 3 5 1 67 344.258 4 ↓
Hi High (pH 8-9.5) 2.41 4.74 -8.49 2 5 0 63 343.25 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(methylamin…

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) 2.41 5.91 -51.73 3 5 1 67 344.258 4 ↓
Hi High (pH 8-9.5) 2.41 4.73 -9.3 2 5 0 63 343.25 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(ethylamino…

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) 2.79 6.76 -51.25 3 5 1 67 358.285 5 ↓
Hi High (pH 8-9.5) 2.79 5.66 -8.78 2 5 0 63 357.277 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(ethylamino…

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) 2.79 6.75 -50.44 3 5 1 67 358.285 5 ↓
Hi High (pH 8-9.5) 2.79 5.64 -8.18 2 5 0 63 357.277 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1S)-1-(propylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(propylamin…

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) 3.29 7.51 -52.24 3 5 1 67 372.312 6 ↓
Hi High (pH 8-9.5) 3.29 6.42 -8.76 2 5 0 63 371.304 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1R)-1-(propylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(propylamin…

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) 3.29 7.52 -51.38 3 5 1 67 372.312 6 ↓
Hi High (pH 8-9.5) 3.29 6.4 -8.09 2 5 0 63 371.304 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-bromo…

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) 0.16 4.15 -58.43 4 5 1 78 330.231 3 ↓
Hi High (pH 8-9.5) 0.16 3.84 -8.61 3 5 0 77 329.223 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-bromo…

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) 0.16 4.14 -57.47 4 5 1 78 330.231 3 ↓
Hi High (pH 8-9.5) 0.16 3.8 -9.65 3 5 0 77 329.223 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(methylami…

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) 2.65 6.79 -49.49 3 5 1 67 313.834 5 ↓
Hi High (pH 8-9.5) 2.65 5.61 -9.54 2 5 0 63 312.826 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(methylami…

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) 2.65 6.79 -50.46 3 5 1 67 313.834 5 ↓
Hi High (pH 8-9.5) 2.65 5.62 -9.15 2 5 0 63 312.826 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(ethylamin…

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) 3.03 7.66 -50.3 3 5 1 67 327.861 6 ↓
Hi High (pH 8-9.5) 3.03 6.55 -9.18 2 5 0 63 326.853 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(ethylamin…

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) 3.03 7.64 -51.13 3 5 1 67 327.861 6 ↓
Hi High (pH 8-9.5) 3.03 6.53 -8.39 2 5 0 63 326.853 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-chlor…

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) 0.40 5.01 -54.99 4 5 1 78 299.807 4 ↓
Hi High (pH 8-9.5) 0.40 4.71 -9.41 3 5 0 77 298.799 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-chlor…

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) 0.40 5.01 -55.95 4 5 1 78 299.807 4 ↓
Hi High (pH 8-9.5) 0.40 4.68 -9.53 3 5 0 77 298.799 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(methylamin…

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) 2.79 6.88 -49.38 3 5 1 67 358.285 5 ↓
Hi High (pH 8-9.5) 2.79 5.7 -9.47 2 5 0 63 357.277 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(methylamin…

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) 2.79 6.88 -50.32 3 5 1 67 358.285 5 ↓
Hi High (pH 8-9.5) 2.79 5.7 -8.99 2 5 0 63 357.277 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(ethylamino…

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) 3.16 7.7 -51.14 3 5 1 67 372.312 6 ↓
Hi High (pH 8-9.5) 3.16 6.61 -8.73 2 5 0 63 371.304 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(ethylamino…

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) 3.16 7.7 -50.39 3 5 1 67 372.312 6 ↓
Hi High (pH 8-9.5) 3.16 6.59 -8.15 2 5 0 63 371.304 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-bromo…

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) 0.53 5.1 -54.84 4 5 1 78 344.258 4 ↓
Hi High (pH 8-9.5) 0.53 4.8 -9.33 3 5 0 77 343.25 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-bromo…

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) 0.53 5.1 -55.88 4 5 1 78 344.258 4 ↓
Hi High (pH 8-9.5) 0.53 4.76 -9.4 3 5 0 77 343.25 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(methylami…

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 7.44 -51.44 3 5 1 67 325.845 5 ↓
Hi High (pH 8-9.5) 2.64 6.26 -8.27 2 5 0 63 324.837 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(methylami…

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 7.44 -52.33 3 5 1 67 325.845 5 ↓
Hi High (pH 8-9.5) 2.64 6.26 -8.88 2 5 0 63 324.837 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-chlor…

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) 0.39 5.67 -57.11 4 5 1 78 311.818 4 ↓
Hi High (pH 8-9.5) 0.39 5.34 -9.55 3 5 0 77 310.81 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-chlor…

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) 0.39 5.66 -58.13 4 5 1 78 311.818 4 ↓
Hi High (pH 8-9.5) 0.39 5.36 -8.53 3 5 0 77 310.81 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(methylamin…

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) 2.78 7.49 -52.5 3 5 1 67 370.296 5 ↓
Hi High (pH 8-9.5) 2.78 6.32 -8.39 2 5 0 63 369.288 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(methylamin…

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) 2.78 7.49 -51.57 3 5 1 67 370.296 5 ↓
Hi High (pH 8-9.5) 2.78 6.32 -9.15 2 5 0 63 369.288 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-bromo…

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) 0.52 5.73 -58.35 4 5 1 78 356.269 4 ↓
Hi High (pH 8-9.5) 0.52 5.4 -9.25 3 5 0 77 355.261 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-bromo…

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) 0.52 5.72 -57.22 4 5 1 78 356.269 4 ↓
Hi High (pH 8-9.5) 0.52 5.42 -8.39 3 5 0 77 355.261 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(methylami…

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) 3.16 7.54 -49.3 3 5 1 67 327.861 6 ↓
Hi High (pH 8-9.5) 3.16 6.37 -9.26 2 5 0 63 326.853 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(methylami…

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) 3.16 7.55 -50.27 3 5 1 67 327.861 6 ↓
Hi High (pH 8-9.5) 3.16 6.38 -8.85 2 5 0 63 326.853 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-chlor…

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) 0.90 5.77 -54.82 4 5 1 78 313.834 5 ↓
Hi High (pH 8-9.5) 0.90 5.44 -8.97 3 5 0 77 312.826 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-chlor…

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) 0.90 5.77 -55.84 4 5 1 78 313.834 5 ↓
Hi High (pH 8-9.5) 0.90 5.44 -9.25 3 5 0 77 312.826 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(methylamin…

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) 3.29 7.62 -49.26 3 5 1 67 372.312 6 ↓
Hi High (pH 8-9.5) 3.29 6.44 -9.2 2 5 0 63 371.304 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(methylamin…

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) 3.29 7.62 -50.15 3 5 1 67 372.312 6 ↓
Hi High (pH 8-9.5) 3.29 6.45 -8.73 2 5 0 63 371.304 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-bromo…

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) 1.04 5.84 -54.69 4 5 1 78 358.285 5 ↓
Hi High (pH 8-9.5) 1.04 5.52 -8.88 3 5 0 77 357.277 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-bromo…

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) 1.04 5.84 -55.71 4 5 1 78 358.285 5 ↓
Hi High (pH 8-9.5) 1.04 5.52 -9.16 3 5 0 77 357.277 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(methylami…

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) 3.02 7.27 -52.17 3 5 1 67 327.861 5 ↓
Hi High (pH 8-9.5) 3.02 6.08 -8.72 2 5 0 63 326.853 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(methylami…

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) 3.02 7.26 -51.27 3 5 1 67 327.861 5 ↓
Hi High (pH 8-9.5) 3.02 6.08 -8.15 2 5 0 63 326.853 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-chlor…

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) 0.76 5.48 -57.97 4 5 1 78 313.834 4 ↓
Hi High (pH 8-9.5) 0.76 5.18 -8.44 3 5 0 77 312.826 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-chlor…

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) 0.76 5.49 -56.96 4 5 1 78 313.834 4 ↓
Hi High (pH 8-9.5) 0.76 5.16 -9.47 3 5 0 77 312.826 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(methylamin…

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 7.33 -51.34 3 5 1 67 372.312 5 ↓
Hi High (pH 8-9.5) 3.15 6.15 -8.95 2 5 0 63 371.304 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(methylamin…

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 7.33 -52.27 3 5 1 67 372.312 5 ↓
Hi High (pH 8-9.5) 3.15 6.15 -8.2 2 5 0 63 371.304 5 ↓

Parameters Provided:

ring.id = 5068
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 = 5068 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5068&filter.purchasability=annotated

Embed Link to Results