Molecular Properties | |
SMILES: | COc1cccc(CSc2nc(C)c(CC(=O)Nc3cccnc3)c(=O)[nH]2)c1 |
MW: | 396.13 |
Fraction sp3: | 0.2 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 96.97 |
cLogP: | 2.96 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9802973866 |
MolPort: | MolPort-009-734-256 |
MAR-TRE-74c6519b-19
0.667
MAR-TRE-3e4e6814-79
0.402
MAR-TRE-2fd8122f-46
0.385
MAK-UNK-c749d764-23
0.381
MAR-TRE-04c86cea-41
0.375
DAR-DIA-842b4336-11
0.374
EDG-MED-0da5ad92-2
0.374
MAR-TRE-c8530538-32
0.373
SAN-PRS-52b81272-2
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MAR-TRE-67513f76-55
0.366
MAK-UNK-c749d764-27
0.366
MAR-TRE-fd17a9b8-12
0.365
MAR-TRE-7f7bb9f0-90
0.365
MAR-TRE-b77b7921-39
0.364
CHA-MCP-85291e1d-1
0.364
SAD-SAT-24589cd1-4
0.364
KEI-TRE-d5e2018a-92
0.363
MAK-UNK-c749d764-17
0.363
DAR-DIA-842b4336-12
0.359
MAR-TRE-2fd8122f-97
0.357
MAK-UNK-a7b37c5e-5
0.356
ANN-UNI-26382800-5
0.354
MAR-TRE-2fd8122f-35
0.351
CHA-MCP-85291e1d-2
0.351
MAR-TRE-3e4e6814-50
0.351
MAR-TRE-04c86cea-96
0.349
KEI-TRE-d5e2018a-64
0.349
DAR-DIA-23aa0b97-16
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MAK-UNK-c749d764-14
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EDJ-MED-e58735b6-1
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CHA-MCP-85291e1d-5
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KEI-TRE-d5e2018a-34
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MAR-TRE-2fd8122f-39
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MAK-UNK-a7b37c5e-4
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ALE-HEI-f28a35b5-5
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MAR-TRE-4b834d9a-73
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DAR-DIA-842b4336-16
0.340
DAR-DIA-842b4336-10
0.337
MAR-TRE-c8530538-66
0.337
MAR-TRE-3e4e6814-6
0.333
MAR-TRE-f6f5f473-71
0.333
MAR-TRE-f6f5f473-95
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JOH-IMS-62aeb97d-5
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MAK-UNK-a7b37c5e-1
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KEI-TRE-d5e2018a-88
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MAR-TRE-74c6519b-56
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MAR-TRE-7f7bb9f0-6
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DAR-DIA-842b4336-13
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MAR-TRE-d0525fbf-92
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KEI-TRE-d5e2018a-95
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RAL-THA-2d450e86-11
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MAR-TRE-4f781e27-37
0.327
MAR-TRE-7f7bb9f0-46
0.327
DAR-DIA-23aa0b97-17
0.327
MAR-TRE-67513f76-81
0.325
KEI-TRE-d5e2018a-67
0.324
MAR-TRE-9c797165-14
0.324
MAR-TRE-9c797165-95
0.321
KEI-TRE-d5e2018a-84
0.321
MAR-TRE-67513f76-69
0.321
MAR-TRE-2fd8122f-42
0.321
MAR-TRE-74c6519b-58
0.320
KEI-TRE-d5e2018a-14
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KEI-TRE-d5e2018a-45
0.320
MAK-UNK-c749d764-13
0.320
MAR-TRE-2fd8122f-93
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MAR-TRE-67513f76-22
0.318
KEI-TRE-d5e2018a-4
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MAK-UNK-ca11b4f7-1
0.318
MAR-TRE-67513f76-13
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MAR-TRE-c8530538-63
0.316
MAR-TRE-c8530538-18
0.316
KEI-TRE-d5e2018a-2
0.315
MAR-TRE-2fd8122f-37
0.314
MAR-TRE-9c797165-94
0.314
MAR-TRE-2fd8122f-3
0.314
KAL-WAB-eb347ebe-1
0.313
JOH-UNK-14e6adc5-1
0.313
MAK-UNK-a7b37c5e-2
0.312
MED-UNK-e6e8ef8a-3
0.312
MAR-TRE-d0525fbf-55
0.312
MAR-TRE-2fd8122f-26
0.312
MAR-TRE-2fd8122f-66
0.312
AUS-ARG-7cfdce8f-11
0.312
BAR-COM-21d20d65-5
0.311
ALE-HEI-f28a35b5-14
0.311
MAR-TRE-7f7bb9f0-49
0.309
MAR-TRE-2fd8122f-64
0.309
MAR-TRE-2fd8122f-49
0.308
MAR-TRE-2fd8122f-2
0.308
KEI-TRE-d5e2018a-93
0.307
KEI-TRE-d5e2018a-75
0.307
MAR-TRE-2fd8122f-87
0.307
CHR-SOS-59746812-1
0.307
MAR-TRE-7f7bb9f0-53
0.306
MAR-TRE-0fda4e82-10
0.306
MAR-TRE-f6f5f473-85
0.306
CHR-SOS-54d5cf3e-8
0.306
DAR-DIA-842b4336-14
0.306
MED-UNK-e6e8ef8a-4
0.306