Molecular Properties | |
SMILES: | O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)Nc1cccnc1 |
MW: | 357.13 |
Fraction sp3: | 0.35 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 96.87 |
cLogP: | 2.73 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8689539275 |
MolPort: | MolPort-009-727-797 |
Aliphatic long chain
MAR-TRE-3e4e6814-28
0.761
ALE-HEI-f28a35b5-14
0.522
AUS-ARG-7cfdce8f-11
0.416
JOH-IMS-62aeb97d-5
0.414
MAR-TRE-67513f76-87
0.400
MED-UNK-e6e8ef8a-5
0.400
MAR-TRE-2fd8122f-72
0.393
MAR-TRE-3e4e6814-67
0.391
MAR-TRE-67513f76-81
0.386
MED-UNK-e6e8ef8a-4
0.386
MAR-TRE-2fd8122f-20
0.385
MAR-TRE-74c6519b-81
0.385
MAR-TRE-74c6519b-91
0.379
NAU-LAT-64f4b287-10
0.379
MAR-TRE-9c797165-48
0.378
MAR-TRE-3e4e6814-59
0.378
MAR-TRE-b77b7921-80
0.378
SAN-PRS-52b81272-2
0.377
MAK-UNK-ca11b4f7-1
0.375
SAD-SAT-24589cd1-4
0.372
MAR-TRE-b77b7921-74
0.371
AAR-POS-d2a4d1df-13
0.370
ALE-HEI-f28a35b5-9
0.370
FRA-FAC-9ed5a63a-1
0.370
KEI-TRE-d5e2018a-92
0.370
MAR-TRE-2fd8122f-27
0.367
MAR-TRE-04c86cea-93
0.366
MAR-TRE-f6f5f473-39
0.363
MAR-TRE-b77b7921-66
0.362
FRA-FAC-9ed5a63a-2
0.361
MED-UNK-e6e8ef8a-3
0.361
MED-UNK-e6e8ef8a-2
0.361
LON-WEI-120e5cf5-11
0.360
CHR-SOS-f7373dd1-4
0.360
MAR-TRE-04c86cea-40
0.360
MAR-TRE-f6f5f473-36
0.358
MAR-TRE-3e4e6814-50
0.356
MAR-TRE-04c86cea-97
0.356
MAR-TRE-9c797165-8
0.356
MAR-TRE-b77b7921-83
0.355
MAR-TRE-9c797165-57
0.355
KEI-TRE-d5e2018a-68
0.355
MAR-TRE-2fd8122f-62
0.354
MAR-TRE-4b834d9a-77
0.354
MAK-UNK-c749d764-13
0.352
MAR-TRE-d0525fbf-90
0.352
CHR-SOS-f7373dd1-1
0.352
MAK-UNK-a7b37c5e-4
0.350
ALE-HEI-f28a35b5-5
0.349
EDG-MED-0da5ad92-2
0.349
DAR-DIA-842b4336-11
0.349
CHR-SOS-70e4c98a-6
0.349
MAR-TRE-9c797165-12
0.348
MAR-TRE-b77b7921-71
0.348
MAR-TRE-b77b7921-97
0.348
MAR-TRE-7f7bb9f0-82
0.347
MAR-TRE-7f7bb9f0-15
0.347
MAK-UNK-a7b37c5e-5
0.346
MAR-TRE-67513f76-73
0.345
MAR-TRE-3e4e6814-62
0.344
DAR-DIA-842b4336-10
0.341
CHR-SOS-f7373dd1-5
0.341
CHR-SOS-70e4c98a-8
0.341
MAR-TRE-04c86cea-19
0.341
MAR-TRE-7f7bb9f0-81
0.340
MAR-TRE-4b834d9a-97
0.340
MAR-TRE-2fd8122f-16
0.340
DAR-DIA-23aa0b97-16
0.337
MAK-UNK-a7b37c5e-1
0.337
MAR-TRE-9c797165-52
0.337
WIL-UNI-5578df48-17
0.337
MAR-TRE-7f7bb9f0-97
0.337
MAR-TRE-3e4e6814-47
0.337
MAR-TRE-04c86cea-53
0.337
MAR-TRE-2fd8122f-18
0.333
MAR-TRE-7f7bb9f0-68
0.333
MAR-TRE-d0525fbf-33
0.333
MAR-TRE-fd17a9b8-39
0.333
MAR-TRE-3e4e6814-49
0.333
MAR-TRE-4b834d9a-82
0.333
MED-UNK-e6e8ef8a-6
0.333
MAR-TRE-b77b7921-81
0.333
DAR-DIA-842b4336-13
0.333
CHR-SOS-f7373dd1-2
0.333
CHR-SOS-70e4c98a-3
0.333
SAD-SAT-cefd50cc-6
0.333
MAR-TRE-67513f76-97
0.330
MAR-TRE-74c6519b-42
0.330
MAR-TRE-b77b7921-53
0.330
KEI-TRE-d5e2018a-77
0.330
CHA-MCP-85291e1d-4
0.330
MAR-TRE-74c6519b-47
0.330
DAR-DIA-23aa0b97-17
0.330
MAK-UNK-a7b37c5e-2
0.329
DAR-DIA-842b4336-16
0.329
MAR-TRE-f6f5f473-2
0.327
KEI-TRE-d5e2018a-62
0.327
MAR-TRE-b77b7921-77
0.327
MAR-TRE-2fd8122f-30
0.327
BEN-DND-362d364a-11
0.327