UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(2,4,6-trimethylphenyl)methylsulfanyl]pyridin-3-amine 4-[(2,4,6-trimethylphenyl)methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 7.31 -5.28 2 2 0 39 258.39 3 ↓
Lo Low (pH 4.5-6) 3.51 7.77 -33.07 3 2 1 40 259.398 3 ↓

Analogs

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Popular Name: DNC006066 DNC006066

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 400 0.56 Binding ≤ 1μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 400 0.56 Binding ≤ 10μM

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) 1.71 2.7 -8.05 2 3 0 53 233.292 3 ↓
Lo Low (pH 4.5-6) 1.71 3 -38.09 3 3 1 55 234.3 3 ↓

Analogs

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Popular Name: 4-[(3-bromo-4-fluoro-phenyl)methylsulfanyl]pyridin-3-amine 4-[(3-bromo-4-fluoro-phenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 6.24 -7.03 2 2 0 39 313.195 3 ↓
Lo Low (pH 4.5-6) 3.21 6.7 -36.99 3 2 1 40 314.203 3 ↓

Analogs

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Popular Name: 4-[(2-bromo-5-fluoro-phenyl)methylsulfanyl]pyridin-3-amine 4-[(2-bromo-5-fluoro-phenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 6.16 -5.42 2 2 0 39 313.195 3 ↓
Lo Low (pH 4.5-6) 3.21 6.62 -33.01 3 2 1 40 314.203 3 ↓

Analogs

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Popular Name: 4-[(3-amino-4-pyridyl)sulfanylmethyl]-3-nitro-benzamide 4-[(3-amino-4-pyridyl)sulfanylme…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.01 2.95 -18.7 4 7 0 128 304.331 5 ↓
Lo Low (pH 4.5-6) 1.01 3.41 -47.46 5 7 1 129 305.339 5 ↓

Analogs

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Popular Name: 4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridin-3-amine 4-[[2-(trifluoromethyl)phenyl]me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.15 6.33 -6.91 2 2 0 39 284.306 4 ↓
Lo Low (pH 4.5-6) 3.15 6.78 -32.78 3 2 1 40 285.314 4 ↓

Analogs

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Popular Name: 4-[(2-ethoxyphenyl)methylsulfanyl]pyridin-3-amine 4-[(2-ethoxyphenyl)methylsulfany…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 5.87 -6.48 2 3 0 48 260.362 5 ↓
Lo Low (pH 4.5-6) 2.69 6.33 -31.85 3 3 1 49 261.37 5 ↓

Analogs

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Popular Name: 4-[[4-(difluoromethoxy)-3-methoxy-phenyl]methylsulfanyl]pyridin-3-amine 4-[[4-(difluoromethoxy)-3-methox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 5.05 -10.12 2 4 0 57 312.341 6 ↓
Lo Low (pH 4.5-6) 2.51 5.51 -39.1 3 4 1 59 313.349 6 ↓

Analogs

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Popular Name: 3-[(3-amino-4-pyridyl)sulfanylmethyl]-N,N-dimethyl-benzenesulfonamide 3-[(3-amino-4-pyridyl)sulfanylme…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.60 3.57 -11.98 2 5 0 76 323.443 5 ↓
Lo Low (pH 4.5-6) 1.60 4.02 -40.85 3 5 1 78 324.451 5 ↓

Analogs

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Popular Name: 1-[3-[(3-amino-4-pyridyl)sulfanylmethyl]-4-methoxy-phenyl]ethanone 1-[3-[(3-amino-4-pyridyl)sulfany…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.19 5.38 -11.65 2 4 0 65 288.372 5 ↓
Lo Low (pH 4.5-6) 2.19 5.84 -35.96 3 4 1 66 289.38 5 ↓

Analogs

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Popular Name: 2-[(3-amino-4-pyridyl)sulfanylmethyl]benzonitrile 2-[(3-amino-4-pyridyl)sulfanylme…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 5.81 -9.49 2 3 0 63 241.319 3 ↓
Lo Low (pH 4.5-6) 2.01 6.27 -34.51 3 3 1 64 242.327 3 ↓

Analogs

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Popular Name: 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyridin-3-amine 4-[(2,3,4,5,6-pentafluorophenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 5.83 -5.32 2 2 0 39 306.259 3 ↓
Lo Low (pH 4.5-6) 2.84 6.29 -35.42 3 2 1 40 307.267 3 ↓

Analogs

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Popular Name: 4-[(4-tert-butyl-2,6-dimethyl-phenyl)methylsulfanyl]pyridin-3-amine 4-[(4-tert-butyl-2,6-dimethyl-ph…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 8.95 -4.85 2 2 0 39 300.471 4 ↓
Lo Low (pH 4.5-6) 4.76 9.41 -32.62 3 2 1 40 301.479 4 ↓

Analogs

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Popular Name: 1-[3-[(3-amino-4-pyridyl)sulfanylmethyl]-4-ethoxy-phenyl]ethanone 1-[3-[(3-amino-4-pyridyl)sulfany…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 6.29 -9.98 2 4 0 65 302.399 6 ↓
Lo Low (pH 4.5-6) 2.57 6.75 -39.02 3 4 1 66 303.407 6 ↓

Analogs

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Popular Name: 4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]pyridin-3-amine 4-[[5-chloro-2-(difluoromethoxy)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 5.73 -7.45 2 3 0 48 316.76 5 ↓
Lo Low (pH 4.5-6) 3.53 6.19 -36.1 3 3 1 49 317.768 5 ↓

Analogs

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Popular Name: 4-[(4-ethoxyphenyl)methylsulfanyl]pyridin-3-amine 4-[(4-ethoxyphenyl)methylsulfany…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 5.81 -6.56 2 3 0 48 260.362 5 ↓
Lo Low (pH 4.5-6) 2.74 6.26 -34.52 3 3 1 49 261.37 5 ↓

Analogs

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Popular Name: 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridin-3-amine 4-[[4-(trifluoromethyl)phenyl]me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 6.58 -6.45 2 2 0 39 284.306 4 ↓
Lo Low (pH 4.5-6) 3.20 7.04 -36.04 3 2 1 40 285.314 4 ↓

Analogs

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Popular Name: 4-[(3-amino-4-pyridyl)sulfanylmethyl]benzamide 4-[(3-amino-4-pyridyl)sulfanylme…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 2.35 -12.06 4 4 0 82 259.334 4 ↓
Lo Low (pH 4.5-6) 1.13 2.81 -41.39 5 4 1 83 260.342 4 ↓

Analogs

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Popular Name: 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridin-3-amine 4-[[2-(difluoromethoxy)phenyl]me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.87 5.22 -8.16 2 3 0 48 282.315 5 ↓
Lo Low (pH 4.5-6) 2.87 5.68 -35.75 3 3 1 49 283.323 5 ↓

Analogs

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Popular Name: 3-[(3-amino-4-pyridyl)sulfanylmethyl]benzamide 3-[(3-amino-4-pyridyl)sulfanylme…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 2.34 -12.63 4 4 0 82 259.334 4 ↓
Lo Low (pH 4.5-6) 1.10 2.8 -38.66 5 4 1 83 260.342 4 ↓

Analogs

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Popular Name: 4-[(3,4-dichlorophenyl)methylsulfanyl]pyridin-3-amine 4-[(3,4-dichlorophenyl)methylsul…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 6.55 -6.41 2 2 0 39 285.199 3 ↓
Lo Low (pH 4.5-6) 3.59 7.01 -36.18 3 2 1 40 286.207 3 ↓

Analogs

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Popular Name: 4-[(2-methoxy-5-methyl-phenyl)methylsulfanyl]pyridin-3-amine 4-[(2-methoxy-5-methyl-phenyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 5.62 -6.53 2 3 0 48 260.362 4 ↓
Lo Low (pH 4.5-6) 2.74 6.07 -32.19 3 3 1 49 261.37 4 ↓

Analogs

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Popular Name: 4-[(4,5-dimethoxy-2-methyl-phenyl)methylsulfanyl]pyridin-3-amine 4-[(4,5-dimethoxy-2-methyl-pheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 5.29 -9.04 2 4 0 57 290.388 5 ↓
Lo Low (pH 4.5-6) 2.33 5.75 -38.21 3 4 1 59 291.396 5 ↓

Analogs

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Popular Name: 4-[(4-bromo-2,5-dimethoxy-phenyl)methylsulfanyl]pyridin-3-amine 4-[(4-bromo-2,5-dimethoxy-phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 4.89 -7.71 2 4 0 57 355.257 5 ↓
Lo Low (pH 4.5-6) 3.08 5.35 -36.27 3 4 1 59 356.265 5 ↓

Analogs

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Popular Name: 4-[(2,5-dimethoxyphenyl)methylsulfanyl]pyridin-3-amine 4-[(2,5-dimethoxyphenyl)methylsu…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 4.23 -7.72 2 4 0 57 276.361 5 ↓
Lo Low (pH 4.5-6) 2.35 4.69 -33.27 3 4 1 59 277.369 5 ↓

Analogs

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Popular Name: 4-[(5-chloro-2-methoxy-phenyl)methylsulfanyl]pyridin-3-amine 4-[(5-chloro-2-methoxy-phenyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 5.46 -6.35 2 3 0 48 280.78 4 ↓
Lo Low (pH 4.5-6) 2.97 5.92 -32.88 3 3 1 49 281.788 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 6.21 -9.75 2 4 0 65 274.345 5 ↓
Lo Low (pH 4.5-6) 2.45 6.67 -37.15 3 4 1 66 275.353 5 ↓

Analogs

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Popular Name: 4-[(4-methylsulfanylphenyl)methylsulfanyl]pyridin-3-amine 4-[(4-methylsulfanylphenyl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 6.59 -6.36 2 2 0 39 262.403 4 ↓
Lo Low (pH 4.5-6) 2.74 7.05 -34.59 3 2 1 40 263.411 4 ↓

Analogs

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Popular Name: 4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine 4-[(4-nitrophenyl)methylsulfanyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 6.3 -10.04 2 5 0 85 261.306 4 ↓
Lo Low (pH 4.5-6) 2.27 6.75 -42.06 3 5 1 86 262.314 4 ↓

Analogs

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Popular Name: 4-[(3,5-dimethylphenyl)methylsulfanyl]pyridin-3-amine 4-[(3,5-dimethylphenyl)methylsul…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 6.9 -5.31 2 2 0 39 244.363 3 ↓
Lo Low (pH 4.5-6) 3.13 7.36 -32.58 3 2 1 40 245.371 3 ↓

Analogs

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Popular Name: 4-[(2-methoxyphenyl)methylsulfanyl]pyridin-3-amine 4-[(2-methoxyphenyl)methylsulfan…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 4.95 -6.7 2 3 0 48 246.335 4 ↓
Lo Low (pH 4.5-6) 2.32 5.41 -32.18 3 3 1 49 247.343 4 ↓

Analogs

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Popular Name: 4-[(4-tert-butylphenyl)methylsulfanyl]pyridin-3-amine 4-[(4-tert-butylphenyl)methylsul…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.01 7.9 -4.99 2 2 0 39 272.417 4 ↓
Lo Low (pH 4.5-6) 4.01 8.36 -32.16 3 2 1 40 273.425 4 ↓

Analogs

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Popular Name: 4-[(5-fluoro-2-methoxy-phenyl)methylsulfanyl]pyridin-3-amine 4-[(5-fluoro-2-methoxy-phenyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 5.01 -6.88 2 3 0 48 264.325 4 ↓
Lo Low (pH 4.5-6) 2.45 5.47 -33.57 3 3 1 49 265.333 4 ↓

Analogs

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Popular Name: 4-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]pyridin-3-amine 4-[(2-chloro-6-fluoro-phenyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 6.03 -6.47 2 2 0 39 268.744 3 ↓
Lo Low (pH 4.5-6) 3.05 6.49 -31.55 3 2 1 40 269.752 3 ↓

Analogs

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Popular Name: 4-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]pyridin-3-amine 4-[(3-fluoro-4-methoxy-phenyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 4.96 -8.97 2 3 0 48 264.325 4 ↓
Lo Low (pH 4.5-6) 2.45 5.41 -37.96 3 3 1 49 265.333 4 ↓

Analogs

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Popular Name: 4-[(3-fluorophenyl)methylsulfanyl]pyridin-3-amine 4-[(3-fluorophenyl)methylsulfany…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 5.65 -6.4 2 2 0 39 234.299 3 ↓
Lo Low (pH 4.5-6) 2.45 6.11 -34.7 3 2 1 40 235.307 3 ↓

Analogs

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Popular Name: 4-[(2-methoxy-5-nitro-phenyl)methylsulfanyl]pyridin-3-amine 4-[(2-methoxy-5-nitro-phenyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 5.65 -10.05 2 6 0 94 291.332 5 ↓
Lo Low (pH 4.5-6) 2.25 6.11 -38.42 3 6 1 95 292.34 5 ↓

Analogs

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Popular Name: 4-[(2,6-dichlorophenyl)methylsulfanyl]pyridin-3-amine 4-[(2,6-dichlorophenyl)methylsul…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.57 6.44 -5.86 2 2 0 39 285.199 3 ↓
Lo Low (pH 4.5-6) 3.57 6.9 -31.15 3 2 1 40 286.207 3 ↓

Analogs

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Popular Name: 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridin-3-amine 4-[[3-(trifluoromethyl)phenyl]me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.18 6.57 -6.72 2 2 0 39 284.306 4 ↓
Lo Low (pH 4.5-6) 3.18 7.03 -35.23 3 2 1 40 285.314 4 ↓

Analogs

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Popular Name: 4-[(4-isopropylphenyl)methylsulfanyl]pyridin-3-amine 4-[(4-isopropylphenyl)methylsulf…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.82 7.51 -5 2 2 0 39 258.39 4 ↓
Lo Low (pH 4.5-6) 3.82 7.97 -32.25 3 2 1 40 259.398 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 6.22 -9.26 2 4 0 65 274.345 5 ↓
Lo Low (pH 4.5-6) 2.48 6.68 -39.03 3 4 1 66 275.353 5 ↓

Analogs

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Popular Name: 3-[(3-amino-4-pyridyl)sulfanylmethyl]benzonitrile 3-[(3-amino-4-pyridyl)sulfanylme…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 5.95 -9.1 2 3 0 63 241.319 3 ↓
Lo Low (pH 4.5-6) 2.04 6.41 -38.02 3 3 1 64 242.327 3 ↓

Analogs

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Popular Name: 4-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]pyridin-3-amine 4-[(4-methoxy-3-nitro-phenyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 6.36 -13.81 2 6 0 94 291.332 5 ↓
Lo Low (pH 4.5-6) 2.25 6.82 -44.37 3 6 1 95 292.34 5 ↓

Analogs

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Popular Name: 4-[(4-bromophenyl)methylsulfanyl]pyridin-3-amine 4-[(4-bromophenyl)methylsulfanyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.12 6.21 -5.54 2 2 0 39 295.205 3 ↓
Lo Low (pH 4.5-6) 3.12 6.66 -34.5 3 2 1 40 296.213 3 ↓

Analogs

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Popular Name: 4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]pyridin-3-amine 4-[[4-(trifluoromethoxy)phenyl]m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.28 5.37 -6.11 2 3 0 48 300.305 5 ↓
Lo Low (pH 4.5-6) 3.28 5.83 -35.25 3 3 1 49 301.313 5 ↓

Analogs

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Popular Name: 4-(o-tolylmethylsulfanyl)pyridin-3-amine 4-(o-tolylmethylsulfanyl)pyridin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 6.11 -5.24 2 2 0 39 230.336 3 ↓
Lo Low (pH 4.5-6) 2.71 6.56 -32.67 3 2 1 40 231.344 3 ↓

Analogs

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Popular Name: 4-(m-tolylmethylsulfanyl)pyridin-3-amine 4-(m-tolylmethylsulfanyl)pyridin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 6.25 -5.31 2 2 0 39 230.336 3 ↓
Lo Low (pH 4.5-6) 2.73 6.7 -32.55 3 2 1 40 231.344 3 ↓

Analogs

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Popular Name: 4-[(4-fluorophenyl)methylsulfanyl]pyridin-3-amine 4-[(4-fluorophenyl)methylsulfany…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 5.65 -6.14 2 2 0 39 234.299 3 ↓
Lo Low (pH 4.5-6) 2.47 6.11 -35.25 3 2 1 40 235.307 3 ↓

Analogs

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Popular Name: 4-(p-tolylmethylsulfanyl)pyridin-3-amine 4-(p-tolylmethylsulfanyl)pyridin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 6.26 -5.3 2 2 0 39 230.336 3 ↓
Lo Low (pH 4.5-6) 2.75 6.71 -32.45 3 2 1 40 231.344 3 ↓

Analogs

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Popular Name: 4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine 4-[(2-nitrophenyl)methylsulfanyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 6.18 -10.92 2 5 0 85 261.306 4 ↓
Lo Low (pH 4.5-6) 2.22 6.64 -36.45 3 5 1 86 262.314 4 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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