UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9621586
9621586

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Popular Name: 3-ethylsulfonyl-N-BLAHyl-benzamide 3-ethylsulfonyl-N-BLAHyl-benzamide

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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) 3.23 -5.36 -19.03 1 5 0 76 416.549 4 ↓

Analogs

10253643
10253643

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Popular Name: 4-ethylsulfonyl-N-BLAHyl-benzamide 4-ethylsulfonyl-N-BLAHyl-benzamide

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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) 3.26 -5.36 -17.09 1 5 0 76 416.549 4 ↓

Analogs

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Popular Name: 2-hydrazino-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile 2-hydrazino-5H-thiochromeno[4,3-…

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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) 2.02 6.21 -7.88 3 4 0 75 254.318 1 ↓

Analogs

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Popular Name: 2-(4H-thiochromeno[4,3-d]thiazol-2-yl)acetonitrile 2-(4H-thiochromeno[4,3-d]thiazol…

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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 7.42 -12.41 0 2 0 37 244.344 1 ↓

Analogs

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Popular Name: N,5-dimethyl-N-(5-quinolylmethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide N,5-dimethyl-N-(5-quinolylmethyl…

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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 0.67 -20.88 0 7 0 77 478.581 4 ↓

Analogs

20785627
20785627

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Popular Name: 5-methyl-N-(2-morpholinoethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide 5-methyl-N-(2-morpholinoethyl)-1…

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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) 1.57 -2.35 -53.57 2 8 1 86 437.549 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-yl)-2,3-dimethyl-4H-thieno[2,3-d]thiopyran-6-carboxamide N-(1,3-benzodioxol-5-yl)-2,3-dim…

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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) 3.69 7.7 -13.89 1 4 0 48 345.445 2 ↓

Analogs

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Popular Name: 2-(2-thienyl)-N-(4H-thiochromeno[4,3-d]thiazol-2-yl)acetamide 2-(2-thienyl)-N-(4H-thiochromeno…

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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) 4.00 9.27 -14.53 1 3 0 42 344.486 3 ↓

Analogs

7573377
7573377

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Popular Name: N-(4H-thiochromeno[4,3-d]thiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide N-(4H-thiochromeno[4,3-d]thiazol…

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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) 5.31 11.9 -13.85 1 3 0 42 380.538 3 ↓

Analogs

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Popular Name: 4-(4-chlorophenyl)sulfonyl-N-(4H-thiochromeno[4,3-d]thiazol-2-yl)butanamide 4-(4-chlorophenyl)sulfonyl-N-(4H…

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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 9.25 -24.68 1 5 0 76 465.021 6 ↓

Analogs

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Popular Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxamide N-[2-[4-(3-chlorophenyl)piperazi…

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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) 4.37 9.54 -10.47 1 4 0 36 448.057 5 ↓

Analogs

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Popular Name: N-[2-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]ethyl]-2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-car N-[2-[4-(5-chloro-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) 4.77 10.87 -9.55 1 4 0 36 462.084 5 ↓

Analogs

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Popular Name: (4-propylpiperazin-1-yl)-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b]benzothiophen-3-yl)methanone (4-propylpiperazin-1-yl)-(6,7,8,…

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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) 3.69 9.14 -7.4 0 3 0 24 362.564 3 ↓

Analogs

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Popular Name: (2S)-2-chloro-2H-thiopyrano[3,2-b]chromen-10-one (2S)-2-chloro-2H-thiopyrano[3,2-…

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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) 3.41 7.4 -13.82 0 2 0 30 250.706 0 ↓

Analogs

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Popular Name: (2R)-2-chloro-2H-thiopyrano[3,2-b]chromen-10-one (2R)-2-chloro-2H-thiopyrano[3,2-…

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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) 3.41 7.4 -13.83 0 2 0 30 250.706 0 ↓

Analogs

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Popular Name: (2R)-1-methylsulfonyl-N-(4H-thiochromeno[4,3-d]thiazol-2-yl)piperidine-2-carboxamide (2R)-1-methylsulfonyl-N-(4H-thio…

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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) 2.60 6.87 -15.19 1 6 0 79 409.558 3 ↓

Analogs

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Popular Name: (2S)-1-methylsulfonyl-N-(4H-thiochromeno[4,3-d]thiazol-2-yl)piperidine-2-carboxamide (2S)-1-methylsulfonyl-N-(4H-thio…

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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) 2.60 6.88 -15.55 1 6 0 79 409.558 3 ↓

Analogs

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Popular Name: 7-(4-methylpiperazin-1-yl)-6H-thiochromeno[3,4-c]quinoline 7-(4-methylpiperazin-1-yl)-6H-th…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 19 0.43 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 19 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 19 0.43 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 19 0.43 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 19 0.43 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 19 0.43 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) 4.45 11.79 -39.83 1 3 1 21 348.495 1 ↓
Mid Mid (pH 6-8) 4.45 9.31 -7.56 0 3 0 19 347.487 1 ↓
Mid Mid (pH 6-8) 4.45 9.68 -26.18 1 3 1 21 348.495 1 ↓

Analogs

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Popular Name: 7-(4-methylpiperazin-1-yl)-9,10,11,12-tetrahydro-6H-thiochromeno[3,4-c]quinoline 7-(4-methylpiperazin-1-yl)-9,10,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 2700 0.31 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2700 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 2700 0.31 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 2700 0.31 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) 4.32 13.26 -90.79 2 3 2 22 353.535 1 ↓
Hi High (pH 8-9.5) 4.32 9.44 -6.35 0 3 0 19 351.519 1 ↓
Mid Mid (pH 6-8) 4.32 11.91 -38.24 1 3 1 21 352.527 1 ↓

Analogs

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Popular Name: (3R)-1-(benzenesulfonyl)-N-(4H-thiochromeno[4,3-d]thiazol-2-yl)piperidine-3-carboxamide (3R)-1-(benzenesulfonyl)-N-(4H-t…

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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 9.34 -17.16 1 6 0 79 471.629 4 ↓

Analogs

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Popular Name: (3S)-1-(benzenesulfonyl)-N-(4H-thiochromeno[4,3-d]thiazol-2-yl)piperidine-3-carboxamide (3S)-1-(benzenesulfonyl)-N-(4H-t…

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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 9.35 -15.92 1 6 0 79 471.629 4 ↓

Analogs

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Popular Name: (3R)-1-(4-chlorophenyl)sulfonyl-N-(4H-thiochromeno[4,3-d]thiazol-2-yl)piperidine-3-carboxamide (3R)-1-(4-chlorophenyl)sulfonyl-…

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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) 4.69 9.86 -16.19 1 6 0 79 506.074 4 ↓

Analogs

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Popular Name: (3S)-1-(4-chlorophenyl)sulfonyl-N-(4H-thiochromeno[4,3-d]thiazol-2-yl)piperidine-3-carboxamide (3S)-1-(4-chlorophenyl)sulfonyl-…

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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) 4.69 9.84 -16.08 1 6 0 79 506.074 4 ↓

Analogs

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Popular Name: (3R)-1-(4-fluorophenyl)sulfonyl-N-(4H-thiochromeno[4,3-d]thiazol-2-yl)piperidine-3-carboxamide (3R)-1-(4-fluorophenyl)sulfonyl-…

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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) 4.17 9.41 -16.48 1 6 0 79 489.619 4 ↓

Analogs

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Popular Name: (3S)-1-(4-fluorophenyl)sulfonyl-N-(4H-thiochromeno[4,3-d]thiazol-2-yl)piperidine-3-carboxamide (3S)-1-(4-fluorophenyl)sulfonyl-…

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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) 4.17 9.39 -16.46 1 6 0 79 489.619 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.72 15.2 -14.73 1 8 0 114 522.586 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.36 15.07 -19.33 1 8 0 114 522.586 8 ↓

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) 3.23 12.85 -17.55 2 10 0 143 565.611 9 ↓

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) 3.21 12.86 -21.32 2 10 0 143 565.611 9 ↓

Analogs

3941337
3941337
6118339
6118339

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Popular Name: (6R)-6-methyl-6,11-dihydrothiochromeno[4,3-b]indole (6R)-6-methyl-6,11-dihydrothioch…

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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) 4.34 -0.41 -6.35 1 1 0 15 251.354 0 ↓

Analogs

35506747
35506747
35506751
35506751
6817597
6817597
6817599
6817599

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Popular Name: [(3R,5S)-3,5-dimethyl-1-piperidyl]-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone [(3R,5S)-3,5-dimethyl-1-piperidy…

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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 9.94 -11.39 0 4 0 38 341.48 1 ↓

Analogs

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Popular Name: 5H-thiochromeno[4,3-c]pyridazin-3-amine 5H-thiochromeno[4,3-c]pyridazin-…

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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) 2.05 4.95 -32.64 3 3 1 53 216.289 0 ↓
Mid Mid (pH 6-8) 2.05 4.89 -28.13 3 3 1 53 216.289 0 ↓
Mid Mid (pH 6-8) 2.05 4.8 -10.15 2 3 0 52 215.281 0 ↓

Analogs

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Popular Name: N-methyl-5H-thiochromeno[4,3-c]pyridazin-3-amine N-methyl-5H-thiochromeno[4,3-c]p…

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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) 2.42 5.86 -30.18 2 3 1 39 230.316 1 ↓
Mid Mid (pH 6-8) 2.42 5.79 -26.55 2 3 1 39 230.316 1 ↓
Mid Mid (pH 6-8) 2.42 5.69 -10.03 1 3 0 38 229.308 1 ↓

Analogs

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Popular Name: N-propyl-5H-thiochromeno[4,3-c]pyridazin-3-amine N-propyl-5H-thiochromeno[4,3-c]p…

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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) 3.30 7.44 -29.69 2 3 1 39 258.37 3 ↓
Mid Mid (pH 6-8) 3.30 7.28 -9.14 1 3 0 38 257.362 3 ↓
Mid Mid (pH 6-8) 3.30 7.38 -26.25 2 3 1 39 258.37 3 ↓

Analogs

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Popular Name: 5H-thiochromeno[4,3-c]pyridazin-3-ylhydrazine 5H-thiochromeno[4,3-c]pyridazin-…

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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) 1.81 4.63 -11.31 3 4 0 64 230.296 1 ↓
Mid Mid (pH 6-8) 1.81 4.72 -28.68 4 4 1 65 231.304 1 ↓

Analogs

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Popular Name: ethyl 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate ethyl 2,3-dimethyl-4H-thieno[3,2…

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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) 3.23 8.49 -6.94 0 2 0 26 254.376 3 ↓

Analogs

40762744
40762744
40762564
40762564

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Popular Name: 8,11-dimethyl-6H-thiochromeno[4,3-b]indole 8,11-dimethyl-6H-thiochromeno[4,…

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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) 4.47 10.83 -7.68 0 1 0 5 265.381 0 ↓

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) 2.77 7.6 -11.93 0 3 0 39 277.37 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4-dihydrothiochromeno[4,3-c]pyrazole 1,4-dihydrothiochromeno[4,3-c]py…

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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) 2.14 5.2 -6.31 1 2 0 29 188.255 0 ↓

Parameters Provided:

ring.id = 7989
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 = 7989 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7989&filter.purchasability=annotated

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