UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chloro-4-cyclohexylsulfanyl-phenyl)ethanamine (1S)-1-(3-chloro-4-cyclohexylsul…

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) 2.75 8.03 -49.36 3 1 1 28 270.849 3 ↓
Hi High (pH 8-9.5) 2.75 7.71 -3.53 2 1 0 26 269.841 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chloro-4-cyclohexylsulfanyl-phenyl)ethanamine (1R)-1-(3-chloro-4-cyclohexylsul…

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) 2.75 8.02 -49.11 3 1 1 28 270.849 3 ↓
Hi High (pH 8-9.5) 2.75 7.7 -3.09 2 1 0 26 269.841 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-4-cyclohexylsulfanyl-phenyl)ethanamine (1S)-1-(3-bromo-4-cyclohexylsulf…

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) 2.88 8.13 -49.29 3 1 1 28 315.3 3 ↓
Hi High (pH 8-9.5) 2.88 7.81 -3.4 2 1 0 26 314.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-cyclohexylsulfanyl-phenyl)ethanamine (1R)-1-(3-bromo-4-cyclohexylsulf…

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) 2.88 8.12 -49.13 3 1 1 28 315.3 3 ↓
Hi High (pH 8-9.5) 2.88 7.79 -2.98 2 1 0 26 314.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclohexylsulfanyl-2-methyl-aniline 5-cyclohexylsulfanyl-2-methyl-an…

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) 4.14 7.71 -3.29 2 1 0 26 221.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(1R,3S)-3-methylcyclohexyl]sulfanyl-aniline 2-methyl-5-[(1R,3S)-3-methylcycl…

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) 4.14 8.32 -3.1 2 1 0 26 235.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(1S,3S)-3-methylcyclohexyl]sulfanyl-aniline 2-methyl-5-[(1S,3S)-3-methylcycl…

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) 4.14 8.09 -3.21 2 1 0 26 235.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(1R,3R)-3-methylcyclohexyl]sulfanyl-aniline 2-methyl-5-[(1R,3R)-3-methylcycl…

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) 4.14 8.09 -3.2 2 1 0 26 235.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(1S,3R)-3-methylcyclohexyl]sulfanyl-aniline 2-methyl-5-[(1S,3R)-3-methylcycl…

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) 4.14 8.32 -3.13 2 1 0 26 235.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclohexylsulfanyl-5-nitro-aniline 2-cyclohexylsulfanyl-5-nitro-ani…

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) 3.65 7.48 -5.06 2 4 0 72 252.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-cyclohexylsulfanyl-phenyl)methanamine (5-chloro-2-cyclohexylsulfanyl-p…

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 7.27 -40.91 3 1 1 28 256.822 3 ↓
Hi High (pH 8-9.5) 4.07 6.88 -2.08 2 1 0 26 255.814 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-cyclohexylsulfanyl-benzamidine 5-chloro-2-cyclohexylsulfanyl-be…

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) 3.27 6.8 -29.36 4 2 1 52 269.821 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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 5.68 -5.84 3 3 0 59 284.812 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chloro-6-cyclohexylsulfanyl-phenyl)methanamine (2-chloro-6-cyclohexylsulfanyl-p…

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) 4.04 7.14 -35.28 3 1 1 28 256.822 3 ↓
Hi High (pH 8-9.5) 4.04 6.73 -2.73 2 1 0 26 255.814 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-cyclohexylsulfanyl-benzamidine 2-chloro-6-cyclohexylsulfanyl-be…

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) 3.24 6.45 -26.12 4 2 1 52 269.821 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.17 5.24 -7.35 3 3 0 59 284.812 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S,3R)-3-methylcyclohexyl]sulfanyl-2-nitro-benzoic 5-[(1S,3R)-3-methylcyclohexyl]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) 4.26 11.11 -57.56 0 5 -1 86 294.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S,3S)-3-methylcyclohexyl]sulfanyl-2-nitro-benzoic 5-[(1S,3S)-3-methylcyclohexyl]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) 4.26 10.89 -57.36 0 5 -1 86 294.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R,3R)-3-methylcyclohexyl]sulfanyl-2-nitro-benzoic 5-[(1R,3R)-3-methylcyclohexyl]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) 4.26 10.89 -57.23 0 5 -1 86 294.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R,3S)-3-methylcyclohexyl]sulfanyl-2-nitro-benzoic 5-[(1R,3S)-3-methylcyclohexyl]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) 4.26 11.11 -57.61 0 5 -1 86 294.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R)-3-methylcyclohexyl]sulfanyl-5-nitro-benzoic 2-[(1S,3R)-3-methylcyclohexyl]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) 3.74 10.55 -46.13 0 5 -1 86 294.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3S)-3-methylcyclohexyl]sulfanyl-5-nitro-benzoic 2-[(1S,3S)-3-methylcyclohexyl]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) 3.74 10.33 -46.05 0 5 -1 86 294.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3R)-3-methylcyclohexyl]sulfanyl-5-nitro-benzoic 2-[(1R,3R)-3-methylcyclohexyl]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) 3.74 10.33 -46.04 0 5 -1 86 294.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3S)-3-methylcyclohexyl]sulfanyl-5-nitro-benzoic 2-[(1R,3S)-3-methylcyclohexyl]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) 3.74 10.55 -46.03 0 5 -1 86 294.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R)-3-methylcyclohexyl]sulfanyl-5-sulfamoyl-benzoic 2-[(1S,3R)-3-methylcyclohexyl]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) 2.48 4.81 -54.74 2 5 -1 100 328.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3S)-3-methylcyclohexyl]sulfanyl-5-sulfamoyl-benzoic 2-[(1S,3S)-3-methylcyclohexyl]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) 2.48 4.59 -54.77 2 5 -1 100 328.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3R)-3-methylcyclohexyl]sulfanyl-5-sulfamoyl-benzoic 2-[(1R,3R)-3-methylcyclohexyl]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) 2.48 4.59 -54.74 2 5 -1 100 328.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3S)-3-methylcyclohexyl]sulfanyl-5-sulfamoyl-benzoic 2-[(1R,3S)-3-methylcyclohexyl]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) 2.48 4.81 -54.71 2 5 -1 100 328.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-5-[(1S,3R)-3-methylcyclohexyl]sulfanyl-2-nitro-benzoic 4-fluoro-5-[(1S,3R)-3-methylcycl…

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 11.17 -44.43 0 5 -1 86 312.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-5-[(1S,3S)-3-methylcyclohexyl]sulfanyl-2-nitro-benzoic 4-fluoro-5-[(1S,3S)-3-methylcycl…

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 10.95 -44.91 0 5 -1 86 312.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-5-[(1R,3R)-3-methylcyclohexyl]sulfanyl-2-nitro-benzoic 4-fluoro-5-[(1R,3R)-3-methylcycl…

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 10.95 -45.13 0 5 -1 86 312.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-5-[(1R,3S)-3-methylcyclohexyl]sulfanyl-2-nitro-benzoic 4-fluoro-5-[(1R,3S)-3-methylcycl…

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 11.16 -45.18 0 5 -1 86 312.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R)-3-methylcyclohexyl]sulfanylbenzoic 2-[(1S,3R)-3-methylcyclohexyl]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) 3.81 9.86 -52 0 2 -1 40 249.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3S)-3-methylcyclohexyl]sulfanylbenzoic 2-[(1S,3S)-3-methylcyclohexyl]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) 3.81 9.64 -52.1 0 2 -1 40 249.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3R)-3-methylcyclohexyl]sulfanylbenzoic 2-[(1R,3R)-3-methylcyclohexyl]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) 3.81 9.64 -52.11 0 2 -1 40 249.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3S)-3-methylcyclohexyl]sulfanylbenzoic 2-[(1R,3S)-3-methylcyclohexyl]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) 3.81 9.86 -51.96 0 2 -1 40 249.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(1R,3S)-3-methylcyclohexyl]sulfanyl-benzoic 5-methyl-2-[(1R,3S)-3-methylcycl…

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 10.53 -52.65 0 2 -1 40 263.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(1S,3S)-3-methylcyclohexyl]sulfanyl-benzoic 5-methyl-2-[(1S,3S)-3-methylcycl…

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 10.31 -52.75 0 2 -1 40 263.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(1R,3R)-3-methylcyclohexyl]sulfanyl-benzoic 5-methyl-2-[(1R,3R)-3-methylcycl…

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 10.31 -52.73 0 2 -1 40 263.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(1S,3R)-3-methylcyclohexyl]sulfanyl-benzoic 5-methyl-2-[(1S,3R)-3-methylcycl…

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 10.52 -52.67 0 2 -1 40 263.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-2-[(1S,3R)-3-methylcyclohexyl]sulfanyl-benzoic 3-fluoro-2-[(1S,3R)-3-methylcycl…

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) 3.92 9.89 -48.52 0 2 -1 40 267.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-2-[(1S,3S)-3-methylcyclohexyl]sulfanyl-benzoic 3-fluoro-2-[(1S,3S)-3-methylcycl…

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) 3.92 9.67 -48.73 0 2 -1 40 267.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-2-[(1R,3R)-3-methylcyclohexyl]sulfanyl-benzoic 3-fluoro-2-[(1R,3R)-3-methylcycl…

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) 3.92 9.86 -50.4 0 2 -1 40 267.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-2-[(1R,3S)-3-methylcyclohexyl]sulfanyl-benzoic 3-fluoro-2-[(1R,3S)-3-methylcycl…

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) 3.92 10.08 -50.4 0 2 -1 40 267.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S,3R)-3-methylcyclohexyl]sulfanylaniline 3-[(1S,3R)-3-methylcyclohexyl]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) 3.34 7.31 -3.26 2 1 0 26 221.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S,3S)-3-methylcyclohexyl]sulfanylaniline 3-[(1S,3S)-3-methylcyclohexyl]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) 3.34 7.09 -3.24 2 1 0 26 221.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R,3R)-3-methylcyclohexyl]sulfanylaniline 3-[(1R,3R)-3-methylcyclohexyl]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) 3.34 7.09 -3.24 2 1 0 26 221.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R,3S)-3-methylcyclohexyl]sulfanylaniline 3-[(1R,3S)-3-methylcyclohexyl]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) 3.34 7.3 -3.26 2 1 0 26 221.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-5-[(1S,3R)-3-methylcyclohexyl]sulfanyl-aniline 3-fluoro-5-[(1S,3R)-3-methylcycl…

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) 3.45 7.37 -3.01 2 1 0 26 239.359 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-5-[(1S,3S)-3-methylcyclohexyl]sulfanyl-aniline 3-fluoro-5-[(1S,3S)-3-methylcycl…

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) 3.45 7.16 -3.07 2 1 0 26 239.359 2 ↓

Parameters Provided:

ring.id = 4670
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 = 4670 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4670&filter.purchasability=annotated

Embed Link to Results