Molecular Properties | |
SMILES: | CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1cccnc1 |
MW: | 330.12 |
Fraction sp3: | 0.38 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 76.88 |
cLogP: | 2.44 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
MAR-TRE-7f7bb9f0-53
0.600
MAR-TRE-7f7bb9f0-72
0.558
MAR-TRE-4b834d9a-74
0.526
THO-SYG-f9b2970d-1
0.446
THO-SYG-f9b2970d-2
0.440
MED-UNK-e6e8ef8a-4
0.417
THO-SYG-f9b2970d-5
0.416
JOH-IMS-62aeb97d-5
0.411
MED-UNK-e6e8ef8a-5
0.398
MED-UNK-e6e8ef8a-3
0.393
FRA-FAC-9ed5a63a-1
0.386
AAR-POS-d2a4d1df-13
0.386
ALE-HEI-f28a35b5-9
0.386
MED-UNK-e6e8ef8a-2
0.376
FRA-FAC-9ed5a63a-2
0.376
MAR-TRE-67513f76-73
0.375
MAR-TRE-9c797165-52
0.367
MAR-TRE-67513f76-81
0.365
MED-UNK-e6e8ef8a-6
0.365
DAR-DIA-842b4336-11
0.365
MAR-TRE-67513f76-22
0.361
THO-SYG-f9b2970d-6
0.359
MAR-TRE-4b834d9a-31
0.359
MAR-TRE-74c6519b-54
0.359
KEI-TRE-d5e2018a-77
0.358
MAR-TRE-b77b7921-53
0.358
MAK-UNK-ca11b4f7-1
0.355
MAK-UNK-a7b37c5e-1
0.353
MAR-TRE-2fd8122f-43
0.351
ALE-HEI-f28a35b5-5
0.349
MAR-TRE-d0525fbf-45
0.349
MAR-TRE-d0525fbf-64
0.347
SAD-SAT-cefd50cc-6
0.347
ALE-HEI-f28a35b5-14
0.346
AUS-ARG-7cfdce8f-11
0.345
SAD-SAT-cefd50cc-7
0.343
MAK-UNK-c749d764-27
0.341
MAR-TRE-7f7bb9f0-49
0.341
KEI-TRE-d5e2018a-67
0.340
DAR-DIA-23aa0b97-16
0.337
MAR-TRE-67513f76-93
0.337
MAR-TRE-3e4e6814-47
0.337
MAR-TRE-3e4e6814-65
0.337
MAR-TRE-67513f76-69
0.337
MAR-TRE-2fd8122f-9
0.333
NAU-LAT-64f4b287-10
0.333
MAR-TRE-7f7bb9f0-84
0.333
KEI-TRE-d5e2018a-6
0.333
EDG-MED-0da5ad92-2
0.333
MAK-UNK-a7b37c5e-4
0.333
DAR-DIA-842b4336-12
0.333
MAR-TRE-2fd8122f-99
0.333
MAR-TRE-2fd8122f-57
0.333
MAR-TRE-d0525fbf-33
0.333
MAR-TRE-d0525fbf-91
0.333
MAR-TRE-7f7bb9f0-82
0.333
MAR-TRE-7f7bb9f0-76
0.330
MAR-TRE-b77b7921-39
0.330
MAR-TRE-9c797165-21
0.330
MAR-TRE-67513f76-55
0.330
MAK-UNK-c749d764-23
0.330
MAR-TRE-2fd8122f-37
0.330
MAR-TRE-b77b7921-91
0.330
MAR-TRE-3e4e6814-93
0.330
MAR-TRE-74c6519b-47
0.330
DAR-DIA-842b4336-16
0.330
MAR-TRE-3e4e6814-80
0.327
MAR-TRE-04c86cea-96
0.327
MAR-TRE-2fd8122f-30
0.327
MAR-TRE-9c797165-14
0.327
MAR-TRE-4b834d9a-96
0.327
MAR-TRE-9c797165-8
0.326
DAR-DIA-842b4336-10
0.326
SAN-PRS-52b81272-2
0.325
MAR-TRE-d0525fbf-84
0.324
MAR-TRE-f6f5f473-71
0.324
MAR-TRE-2fd8122f-39
0.323
MAR-TRE-3e4e6814-6
0.323
MAR-TRE-b77b7921-52
0.323
MAR-TRE-2fd8122f-2
0.323
DAR-DIA-842b4336-14
0.322
JOH-IMS-62aeb97d-2
0.322
MAK-UNK-c749d764-17
0.322
SAD-SAT-24589cd1-4
0.321
TAM-UNI-c140e31a-7
0.320
MAR-TRE-3e4e6814-66
0.320
MAR-TRE-9c797165-60
0.320
MAR-TRE-2fd8122f-72
0.320
MAR-TRE-b77b7921-80
0.320
MAR-TRE-67513f76-13
0.319
DAR-DIA-842b4336-13
0.318
MED-UNK-e6e8ef8a-1
0.318
MAR-TRE-2fd8122f-27
0.318
KEI-TRE-d5e2018a-51
0.317
MAR-TRE-2fd8122f-45
0.316
MAR-TRE-67513f76-92
0.316
MAR-TRE-74c6519b-42
0.316
MAR-TRE-9c797165-94
0.316
MAR-TRE-3e4e6814-67
0.316
MAK-UNK-d1e89583-9
0.315