Molecular Properties | |
SMILES: | CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)nc1O |
MW: | 333.11 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 84.34 |
cLogP: | 2.79 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4116108851 |
Mcule Ultimate: | BDBPBQIOAZVVOE-UHFFFAOYSA-N |
MolPort: | MolPort-001-999-751 |
MAR-TRE-a3327163-82
0.463
MAR-TRE-a3327163-88
0.432
MAR-TRE-6c5ef77a-16
0.424
MAR-TRE-a3327163-40
0.423
MAR-TRE-f5c2d31c-44
0.416
MAR-TRE-6c5ef77a-67
0.415
MAR-TRE-1c920f6f-97
0.405
MAR-TRE-f5c2d31c-10
0.395
MAR-TRE-6c5ef77a-35
0.386
MAR-TRE-f5c2d31c-97
0.383
MAR-TRE-a3327163-71
0.378
MAR-TRE-f5c2d31c-15
0.367
MAR-TRE-a3327163-43
0.366
MAR-TRE-7f7bb9f0-90
0.358
MAR-TRE-f5c2d31c-17
0.345
MAR-TRE-6c5ef77a-12
0.333
MAR-TRE-a3327163-42
0.329
MAR-TRE-6c5ef77a-64
0.326
MAR-TRE-fd17a9b8-97
0.323
MAR-TRE-0fda4e82-11
0.321
MAR-TRE-a3327163-32
0.318
MAR-TRE-0fda4e82-81
0.317
MAR-TRE-6c5ef77a-58
0.315
MAR-TRE-6c5ef77a-25
0.311
MAR-TRE-0fda4e82-96
0.308
MAR-TRE-f5c2d31c-60
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MAR-TRE-0fda4e82-31
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MAR-TRE-0fda4e82-14
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MAR-TRE-1c920f6f-75
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MAR-TRE-0fda4e82-72
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MAR-TRE-1c920f6f-20
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MAR-TRE-fd17a9b8-78
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RAL-MED-9a5eb9cb-7
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MAR-TRE-a3327163-53
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MAR-TRE-0fda4e82-56
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MAR-TRE-6c5ef77a-32
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MAR-TRE-0fda4e82-59
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MAR-TRE-6c5ef77a-92
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MAR-TRE-f5c2d31c-94
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MAR-TRE-6c5ef77a-74
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RAL-MED-9a5eb9cb-13
0.292
MAR-TRE-14ce9fd6-59
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MAR-TRE-1c920f6f-100
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KEI-TRE-d5e2018a-66
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MAR-TRE-fd17a9b8-12
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RAL-MED-9a5eb9cb-1
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MAR-TRE-0fda4e82-76
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MAR-TRE-f5c2d31c-49
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MAR-TRE-f5c2d31c-75
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MAR-TRE-0fda4e82-94
0.281
DRA-CSI-47e38074-6
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MAR-TRE-1c920f6f-95
0.280
MAR-TRE-3e4e6814-98
0.279
MAR-TRE-04c86cea-67
0.276
KEI-TRE-d5e2018a-51
0.276
RAL-MED-9a5eb9cb-6
0.275
MAR-TRE-f5c2d31c-14
0.274
MAR-TRE-14ce9fd6-78
0.273
MAR-TRE-1c920f6f-65
0.272
DAN-MCD-0c04f563-1
0.270
CLI-TLC-2cc8a57a-1
0.269
MAR-TRE-f5c2d31c-100
0.267
BRU-LEF-e1854a6f-1
0.267
MAR-TRE-b77b7921-57
0.264
MAR-TRE-d0525fbf-25
0.264
KOV-VNK-5e1a909f-30
0.264
RAL-MED-9a5eb9cb-14
0.263
LON-WEI-b8d98729-47
0.262
MAR-TRE-d0525fbf-31
0.262
MAR-TRE-f5c2d31c-67
0.261
MAR-TRE-f5c2d31c-84
0.261
MAR-TRE-6c5ef77a-45
0.260
MAR-TRE-dab8f6ea-3
0.260
MAT-POS-b5746674-56
0.259
MAR-TRE-1c920f6f-47
0.258
MAR-TRE-67513f76-55
0.258
MAR-TRE-14ce9fd6-27
0.258
MAR-TRE-f5c2d31c-3
0.258
KEI-TRE-d5e2018a-67
0.258
MAR-TRE-d3c2bf0e-29
0.256
MAR-TRE-6c5ef77a-66
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KEI-TRE-d5e2018a-92
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MAR-TRE-3e4e6814-87
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MAR-TRE-74c6519b-56
0.253
KEI-TRE-d5e2018a-88
0.253
KOV-VNK-5e1a909f-23
0.252
MAR-TRE-3e4e6814-8
0.250
DAV-UNK-07f953a2-2
0.248
MAR-TRE-d0525fbf-99
0.248
RIT-AID-af4ac3d4-1
0.248
AAR-UNI-c25c2f1e-55
0.247
WIL-UNI-5578df48-5
0.247
MAR-TRE-66ac689e-57
0.247
MAR-TRE-1c920f6f-59
0.247
MAR-TRE-b77b7921-82
0.245
RAL-MED-9a5eb9cb-8
0.245
BRU-LEF-973da26b-1
0.245
MAR-TRE-1c920f6f-94
0.244
MAR-TRE-fd17a9b8-61
0.244
MAR-TRE-a3327163-48
0.244