Molecular Properties | |
SMILES: | O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1cccnc1 |
MW: | 425.1 |
Fraction sp3: | 0.14 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 97.83 |
cLogP: | 2.69 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6260400767 |
MolPort: | MolPort-002-265-356 |
Hetero_hetero
ALE-HEI-f28a35b5-9
KEI-TRE-d5e2018a-65
0.725
KEI-TRE-d5e2018a-1
0.613
KEI-TRE-d5e2018a-87
0.607
KEI-TRE-d5e2018a-64
0.596
KEI-TRE-d5e2018a-59
0.593
MAR-TRE-4b834d9a-79
0.543
KEI-TRE-d5e2018a-93
0.532
KEI-TRE-d5e2018a-75
0.485
KEI-TRE-d5e2018a-84
0.479
KEI-TRE-d5e2018a-50
0.475
MAR-TRE-7f7bb9f0-92
0.474
MAR-TRE-74c6519b-56
0.474
KEI-TRE-d5e2018a-88
0.474
KEI-TRE-d5e2018a-95
0.469
MAR-TRE-d0525fbf-92
0.469
KEI-TRE-d5e2018a-18
0.460
KEI-TRE-d5e2018a-33
0.446
KEI-TRE-d5e2018a-78
0.441
KEI-TRE-d5e2018a-54
0.432
KEI-TRE-d5e2018a-7
0.426
MAR-TRE-4b834d9a-16
0.426
MAK-UNK-009ebe36-6
0.422
KEI-TRE-d5e2018a-89
0.419
KEI-TRE-d5e2018a-4
0.417
KEI-TRE-d5e2018a-39
0.413
KEI-TRE-d5e2018a-71
0.404
MAR-TRE-f6f5f473-25
0.402
MAR-TRE-2fd8122f-98
0.398
MAR-TRE-7f7bb9f0-27
0.392
MAR-TRE-2fd8122f-92
0.392
KEI-TRE-d5e2018a-30
0.392
MAR-TRE-7f7bb9f0-6
0.388
KEI-TRE-d5e2018a-31
0.372
MAR-TRE-04c86cea-97
0.370
KEI-TRE-d5e2018a-2
0.369
AUS-ARG-7cfdce8f-11
0.360
SAN-PRS-52b81272-2
0.357
CHA-MCP-85291e1d-2
0.355
MAR-TRE-2fd8122f-33
0.352
CHR-SOS-e960e883-3
0.350
MAR-TRE-2fd8122f-59
0.350
KEI-TRE-d5e2018a-81
0.347
CHR-SOS-70e4c98a-7
0.347
MAR-TRE-67513f76-81
0.346
CHA-MCP-85291e1d-4
0.344
CHR-SOS-e960e883-2
0.343
MAR-TRE-04c86cea-46
0.340
TAM-UNI-c140e31a-13
0.340
CHR-SOS-70e4c98a-9
0.340
JOH-IMS-62aeb97d-5
0.338
MAK-UNK-ca11b4f7-1
0.338
SAD-SAT-24589cd1-4
0.337
MAR-TRE-2fd8122f-2
0.337
MAR-TRE-2fd8122f-91
0.337
MAR-TRE-4b834d9a-45
0.337
KEI-TRE-d5e2018a-37
0.337
CHR-SOS-e960e883-1
0.337
DAR-DIA-842b4336-13
0.333
ASH-UNK-40b46b30-3
0.333
DAR-DIA-842b4336-12
0.333
CHR-SOS-70e4c98a-4
0.333
CHR-SOS-70e4c98a-6
0.333
MAR-TRE-b77b7921-40
0.333
TAM-UNI-c140e31a-7
0.333
EMI-TUK-a58865cc-7
0.330
CHR-SOS-f7373dd1-4
0.330
WIL-UNI-5578df48-2
0.329
ALE-HEI-f28a35b5-14
0.329
MAR-TRE-7f7bb9f0-28
0.327
CHR-SOS-70e4c98a-12
0.327
MAR-TRE-2fd8122f-17
0.327
KEI-TRE-d5e2018a-92
0.327
CHR-SOS-70e4c98a-8
0.326
MAR-TRE-7f7bb9f0-49
0.326
AAR-POS-d2a4d1df-11
0.325
MAR-TRE-2fd8122f-71
0.324
TAM-UNI-c140e31a-1
0.324
MAR-TRE-d0525fbf-30
0.324
MAK-UNK-f0bfc2e0-1
0.323
TAM-UNI-c140e31a-10
0.323
CHR-SOS-59746812-1
0.323
CHR-SOS-f7373dd1-1
0.323
DAR-DIA-842b4336-14
0.323
MAK-UNK-a7b37c5e-1
0.322
MAR-TRE-d0525fbf-33
0.321
MAR-TRE-2fd8122f-31
0.320
KEI-TRE-d5e2018a-28
0.320
MAR-TRE-f6f5f473-29
0.320
PET-SGC-d0156db4-2
0.320
MAR-TRE-2fd8122f-72
0.320
CHR-SOS-59746812-5
0.320
CHR-SOS-70e4c98a-3
0.320
MAR-TRE-2fd8122f-78
0.319
DAR-DIA-842b4336-11
0.319
MAR-TRE-3e4e6814-27
0.318
MAR-TRE-4b834d9a-49
0.317
MAR-TRE-2fd8122f-37
0.316
KAY-MCD-59dc2eb3-1
0.316
MAR-TRE-74c6519b-47
0.316
SAD-SAT-2fd372d1-7
0.315