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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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387 results for Pattern / motif query
Pattern / motif 387 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: sulfide Sulfide
ID 1 DB Docking_panel_21
2D structure

Z53787229

ID 1

Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2[nH]1

Formula: C18H15N3OS

MW: 321.41 | LogP: 4.33

TPSA: 61.54

Patterns:

Sulfide
Detail
ID 4 DB Docking_panel_21
2D structure

Z31243438

ID 4

Cc1nc(Sc2nnnn2C)c2c3c(sc2n1)CCC3

Formula: C12H12N6S2

MW: 304.40 | LogP: 2.16

TPSA: 69.38

Patterns:

Sulfide
Detail
ID 9 DB Docking_panel_21
2D structure

Z82167273

ID 9

O=C(CSc1ncnc2c1oc1ccccc12)NC1CCCCC1

Formula: C18H19N3O2S

MW: 341.44 | LogP: 3.92

TPSA: 68.02

Patterns:

Sulfide
Detail
ID 14 DB Docking_panel_21
2D structure

NMT-TY0945

ID 14

CCCSc1nc(=O)c(NS(=O)(=O)c2cccc(N)c2)c(N)[nH]1

Formula: C13H17N5O3S2

MW: 355.45 | LogP: 1.24

TPSA: 143.96

Patterns:

Sulfide
Detail
ID 16 DB Docking_panel_21
2D structure

NMT-TY0941

ID 16

CC(C)CCSc1nc(N)c(NS(=O)(=O)c2cccc(N)c2)c(O)n1

Formula: C15H21N5O3S2

MW: 383.50 | LogP: 2.29

TPSA: 144.22

Patterns:

Sulfide
Detail
ID 21 DB Docking_panel_21
2D structure

Z49724748

ID 21

Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)cc1Br

Formula: C17H17BrN2O4S

MW: 425.30 | LogP: 3.43

TPSA: 102.15

Patterns:

Sulfide
Detail
ID 25 DB Docking_panel_21
2D structure

Z20229393

ID 25

Cc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C

Formula: C17H14N4OS2

MW: 354.46 | LogP: 4.65

TPSA: 64.70

Patterns:

Sulfide
Detail
ID 33 DB Docking_panel_21
2D structure

Z25378902

ID 33

CCc1ccc(Nc2nnc(S[C@@H]3CCOC3=O)s2)cc1

Formula: C14H15N3O2S2

MW: 321.43 | LogP: 3.25

TPSA: 64.11

Patterns:

Sulfide
Detail
ID 34 DB Docking_panel_21
2D structure

Z215393742

ID 34

c1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1

Formula: C18H12N4OS

MW: 332.39 | LogP: 4.54

TPSA: 67.60

Patterns:

Sulfide
Detail
ID 38 DB Docking_panel_21
2D structure

Z14342059

ID 38

O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12

Formula: C24H17N5OS3

MW: 487.64 | LogP: 5.57

TPSA: 65.08

Patterns:

Sulfide
Detail
ID 41 DB Docking_panel_21
2D structure

NMT-TY0940

ID 41

CCCCSc1nc(=O)c(NS(=O)(=O)c2cccc(N)c2)c(N)[nH]1

Formula: C14H19N5O3S2

MW: 369.47 | LogP: 1.63

TPSA: 143.96

Patterns:

Sulfide
Detail
ID 44 DB Docking_panel_21
2D structure

Z82167147

ID 44

Cc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1

Formula: C19H15N3O2S

MW: 349.42 | LogP: 4.42

TPSA: 68.02

Patterns:

Sulfide
Detail
ID 47 DB Docking_panel_21
2D structure

Z226978722

ID 47

Cc1nc2c3ccccc3nc(SCc3cn4ccccc4n3)n2n1

Formula: C18H14N6S

MW: 346.42 | LogP: 3.53

TPSA: 60.38

Patterns:

Sulfide
Detail
ID 61 DB Docking_panel_21
2D structure

Z28978240

ID 61

O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1

Formula: C20H18ClN5O3S

MW: 443.92 | LogP: 2.50

TPSA: 108.05

Patterns:

Sulfide
Detail
ID 64 DB Docking_panel_21
2D structure

TC394

ID 64

Cc1c(C)c2c(c(C)c1O)SC[C@](C)(c1nnc(CCc3ccc(O)c(O)c3)o1)O2

Formula: C22H24N2O5S

MW: 428.51 | LogP: 4.30

TPSA: 108.84

Patterns:

Sulfide
Detail
ID 66 DB Docking_panel_21
2D structure

TC487

ID 66

Cc1c(C)c2c(c(C)c1O)SC[C@@](C)(c1cn(CCc3ccc(O)c(O)c3)nn1)O2

Formula: C22H25N3O4S

MW: 427.53 | LogP: 3.96

TPSA: 100.63

Patterns:

Sulfide
Detail
ID 72 DB Docking_panel_21
2D structure

Z27116094

ID 72

CSc1cccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c1

Formula: C23H22N4O4S2

MW: 482.59 | LogP: 3.01

TPSA: 99.68

Patterns:

Sulfide
Detail
ID 75 DB Docking_panel_21
2D structure

Z82167118

ID 75

O=C(CSc1ncnc2c1oc1ccccc12)N1CCCc2ccccc21

Formula: C21H17N3O2S

MW: 375.45 | LogP: 4.45

TPSA: 59.23

Patterns:

Sulfide
Detail
ID 77 DB Docking_panel_21
2D structure

TC393

ID 77

COc1ccc(CCc2nnc([C@]3(C)CSc4c(C)c(O)c(C)c(C)c4O3)o2)cc1OC

Formula: C24H28N2O5S

MW: 456.56 | LogP: 4.90

TPSA: 86.84

Patterns:

Sulfide
Detail
ID 83 DB Docking_panel_21
2D structure

Z23213151

ID 83

N#CCSc1ccccc1NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O

Formula: C18H17N3O3S

MW: 355.42 | LogP: 2.19

TPSA: 90.27

Patterns:

Sulfide
Detail
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