Molecular Properties | |
SMILES: | COc1cccc(CSc2nc(CC(=O)Nc3cccnc3)cc(=O)[nH]2)c1 |
MW: | 382.11 |
Fraction sp3: | 0.16 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 96.97 |
cLogP: | 2.65 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4755139713 |
MolPort: | MolPort-009-734-118 |
MAR-TRE-3e4e6814-8
0.667
MAR-TRE-3e4e6814-79
0.449
MAR-TRE-7f7bb9f0-90
0.383
KEI-TRE-d5e2018a-92
0.380
EDG-MED-0da5ad92-2
0.378
ANN-UNI-26382800-5
0.372
SAN-PRS-52b81272-2
0.372
MAK-UNK-c749d764-23
0.371
MAR-TRE-67513f76-55
0.370
SAD-SAT-24589cd1-4
0.368
MAK-UNK-c749d764-17
0.367
DAR-DIA-842b4336-11
0.363
MAK-UNK-a7b37c5e-5
0.360
MAR-TRE-4b834d9a-59
0.356
MAK-UNK-c749d764-27
0.355
CHA-MCP-85291e1d-2
0.354
CHA-MCP-85291e1d-1
0.354
DAR-DIA-23aa0b97-16
0.352
MAK-UNK-a7b37c5e-1
0.352
MAK-UNK-c749d764-14
0.351
CHA-MCP-85291e1d-5
0.351
MAR-TRE-3e4e6814-6
0.350
MAK-UNK-a7b37c5e-4
0.348
DAR-DIA-842b4336-12
0.348
MAR-TRE-2fd8122f-99
0.347
MAR-TRE-2fd8122f-97
0.347
MAR-TRE-7f7bb9f0-6
0.346
MAR-TRE-67513f76-22
0.346
DAR-DIA-23aa0b97-17
0.344
MAR-TRE-2fd8122f-35
0.342
DAR-DIA-842b4336-10
0.341
MAR-TRE-3e4e6814-50
0.340
MAR-TRE-04c86cea-96
0.339
MAR-TRE-2fd8122f-66
0.339
KEI-TRE-d5e2018a-64
0.339
JOH-IMS-62aeb97d-5
0.337
EDJ-MED-e58735b6-1
0.337
MAR-TRE-2fd8122f-39
0.337
KEI-TRE-d5e2018a-34
0.337
MAR-TRE-2fd8122f-23
0.336
MAR-TRE-67513f76-69
0.336
MAR-TRE-4b834d9a-73
0.333
DAR-DIA-842b4336-13
0.333
ALE-HEI-f28a35b5-5
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MAR-TRE-2fd8122f-53
0.330
RAL-THA-2d450e86-11
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DAR-DIA-842b4336-15
0.330
DAR-DIA-842b4336-16
0.330
MAR-TRE-67513f76-81
0.329
MAR-TRE-2fd8122f-3
0.328
MAR-TRE-2fd8122f-26
0.327
MAR-TRE-04c86cea-41
0.327
KEI-TRE-d5e2018a-67
0.327
MAR-TRE-f6f5f473-71
0.324
MAR-TRE-2fd8122f-80
0.324
MAK-UNK-c749d764-13
0.323
DAR-DIA-842b4336-14
0.323
MAK-UNK-ca11b4f7-1
0.321
KEI-TRE-d5e2018a-95
0.318
MAR-TRE-b77b7921-39
0.318
MAR-TRE-d0525fbf-92
0.318
KEI-TRE-d5e2018a-2
0.318
MAR-TRE-2fd8122f-37
0.317
MAR-TRE-4f781e27-37
0.317
MAR-TRE-7f7bb9f0-46
0.316
KAL-WAB-eb347ebe-1
0.316
JOH-UNK-14e6adc5-1
0.316
MAK-UNK-a7b37c5e-2
0.316
ALE-HEI-f28a35b5-14
0.315
MAR-TRE-9c797165-14
0.314
MAR-TRE-9c797165-95
0.312
MAR-TRE-2fd8122f-46
0.312
KEI-TRE-d5e2018a-84
0.312
MAR-TRE-f6f5f473-95
0.311
MAR-TRE-74c6519b-58
0.311
KEI-TRE-d5e2018a-14
0.311
MAR-TRE-2fd8122f-87
0.310
KEI-TRE-d5e2018a-93
0.310
MAR-TRE-7f7bb9f0-56
0.309
MAR-TRE-74c6519b-56
0.309
KEI-TRE-d5e2018a-88
0.309
MAR-TRE-0fda4e82-10
0.309
KEI-TRE-d5e2018a-4
0.308
KEI-TRE-d5e2018a-54
0.308
RAL-MED-2de63afb-1
0.308
MAR-TRE-2fd8122f-68
0.308
MAR-TRE-67513f76-13
0.307
MAR-TRE-8190bb11-58
0.307
MAR-TRE-2fd8122f-57
0.306
MAR-TRE-67513f76-97
0.306
MED-UNK-e6e8ef8a-5
0.305
KEI-TRE-d5e2018a-66
0.305
MAR-TRE-4f781e27-20
0.305
CHA-MCP-85291e1d-4
0.304
WIL-UNI-5578df48-28
0.304
MAR-TRE-9c797165-94
0.304
MAR-TRE-3e4e6814-62
0.304
MAR-TRE-b77b7921-91
0.304
ANT-OPE-6e66bf84-2
0.303
MED-UNK-e6e8ef8a-3
0.302