UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl 4-[(4-chloro-5H-1,2,3-dithiazol-5-yliden)amino]benzenecarboxylate methyl 4-[(4-chloro-5H-1,2,3-dit…

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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) 4.10 6.2 -5.18 0 4 0 52 286.765 3 ↓
Ref Reference (pH 7) 4.10 6.51 -4.98 0 4 0 52 286.765 3 ↓

Analogs

39122089
39122089
43464883
43464883

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Popular Name: 3,5-dichloro-N-(4-chloro-5H-1,2,3-dithiazol-5-yliden)aniline 3,5-dichloro-N-(4-chloro-5H-1,2,…

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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) 5.22 6.91 -1.23 0 2 0 25 297.619 1 ↓
Ref Reference (pH 7) 5.22 6.61 -1.45 0 2 0 25 297.619 1 ↓

Analogs

43464883
43464883

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Popular Name: 4-[(Z)-(4-chlorodithiazol-5-ylidene)amino]phenol 4-[(Z)-(4-chlorodithiazol-5-ylid…

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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) 3.45 3.03 -3.9 1 3 0 45 244.728 1 ↓

Analogs

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Popular Name: 3-[(Z)-(4-chlorodithiazol-5-ylidene)amino]-N,N-dimethyl-aniline 3-[(Z)-(4-chlorodithiazol-5-ylid…

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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 6.29 -3.56 0 3 0 28 271.798 2 ↓
Lo Low (pH 4.5-6) 4.01 7.06 -44.84 1 3 0 30 272.806 2 ↓

Analogs

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Popular Name: N-(1H-benzimidazol-2-yl)-4-chloro-dithiazol-5-imine N-(1H-benzimidazol-2-yl)-4-chlor…

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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) 3.75 7.42 -5.55 1 4 0 54 268.754 1 ↓
Mid Mid (pH 6-8) 3.75 7.38 -22.78 2 4 1 55 269.762 1 ↓

Analogs

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Popular Name: 4-chloro-N-(3-quinolyl)dithiazol-5-imine 4-chloro-N-(3-quinolyl)dithiazol…

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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) 4.08 6.21 -5.21 0 3 0 38 279.777 1 ↓
Ref Reference (pH 7) 4.08 5.9 -4.78 0 3 0 38 279.777 1 ↓
Mid Mid (pH 6-8) 4.08 6.64 -28.13 1 3 1 39 280.785 1 ↓

Analogs

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Popular Name: 4-chloro-N-(2-naphthyl)dithiazol-5-imine 4-chloro-N-(2-naphthyl)dithiazol…

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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) 5.12 8.14 -3.62 0 2 0 25 278.789 1 ↓
Ref Reference (pH 7) 5.12 7.84 -3.5 0 2 0 25 278.789 1 ↓

Analogs

43464883
43464883

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Popular Name: 4-chloro-N-(3-chlorophenyl)dithiazol-5-imine 4-chloro-N-(3-chlorophenyl)dithi…

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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) 4.59 6.4 -2.99 0 2 0 25 263.174 1 ↓

Analogs

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Popular Name: 4-chloro-N-(3-pyridyl)dithiazol-5-imine 4-chloro-N-(3-pyridyl)dithiazol-…

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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) 2.86 4.07 -4.25 0 3 0 38 229.717 1 ↓
Mid Mid (pH 6-8) 2.86 4.53 -34.93 1 3 1 39 230.725 1 ↓

Analogs

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Popular Name: N-(3-bromo-2-nitro-phenyl)-4-chloro-dithiazol-5-imine N-(3-bromo-2-nitro-phenyl)-4-chl…

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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) 4.60 6.89 -10.5 0 5 0 71 352.622 2 ↓
Ref Reference (pH 7) 4.60 6.52 -9.94 0 5 0 71 352.622 2 ↓

Analogs

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Popular Name: 4-chloro-N-[(4-methoxyphenyl)methyl]dithiazol-5-imine 4-chloro-N-[(4-methoxyphenyl)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) 3.69 4.99 -3.92 0 3 0 34 272.782 3 ↓

Analogs

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Popular Name: 4-chloro-N-[4-(trifluoromethyl)phenyl]dithiazol-5-imine 4-chloro-N-[4-(trifluoromethyl)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) 4.83 6.89 -2.46 0 2 0 25 296.726 2 ↓

Analogs

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Popular Name: 4-chloro-N-(5-methoxy-2-methyl-phenyl)dithiazol-5-imine 4-chloro-N-(5-methoxy-2-methyl-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) 4.37 6.06 -4.4 0 3 0 34 272.782 2 ↓

Analogs

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Popular Name: 4-[(Z)-(4-chlorodithiazol-5-ylidene)amino]-N,N-dimethyl-aniline 4-[(Z)-(4-chlorodithiazol-5-ylid…

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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) 4.04 6.32 -3.64 0 3 0 28 271.798 2 ↓
Ref Reference (pH 7) 4.04 6 -3.25 0 3 0 28 271.798 2 ↓
Mid Mid (pH 6-8) 4.04 7.06 -45.63 1 3 0 30 272.806 2 ↓

Analogs

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Popular Name: 4-chloro-N-(3,4-dimethylphenyl)dithiazol-5-imine 4-chloro-N-(3,4-dimethylphenyl)d…

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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 7.11 -2.9 0 2 0 25 256.783 1 ↓
Ref Reference (pH 7) 4.76 6.78 -2.65 0 2 0 25 256.783 1 ↓

Analogs

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Popular Name: 4-chloro-N-(m-tolyl)dithiazol-5-imine 4-chloro-N-(m-tolyl)dithiazol-5-…

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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 6.56 -2.87 0 2 0 25 242.756 1 ↓
Ref Reference (pH 7) 4.36 6.23 -2.63 0 2 0 25 242.756 1 ↓

Analogs

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Popular Name: N-(4-tert-butylphenyl)-4-chloro-dithiazol-5-imine N-(4-tert-butylphenyl)-4-chloro-…

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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) 5.64 8.21 -2.2 0 2 0 25 284.837 2 ↓

Parameters Provided:

ring.id = 227005
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 = 227005 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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