Molecular Properties | |
SMILES: | O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1cccnc1 |
MW: | 432.09 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 99.68 |
cLogP: | 1.94 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
MolPort: | MolPort-007-743-852 |
Dye 22
Hetero_hetero
MAR-TRE-2fd8122f-43
0.580
MAR-TRE-d0525fbf-45
0.520
SAD-SAT-135344c3-2
0.438
MAR-TRE-4b834d9a-63
0.434
MAR-TRE-2fd8122f-54
0.427
TAM-UNI-c140e31a-7
0.412
MAR-TRE-7f7bb9f0-84
0.412
MAR-TRE-2fd8122f-9
0.412
KEI-TRE-d5e2018a-6
0.412
TAM-UNI-c140e31a-6
0.408
TAM-UNI-c140e31a-14
0.408
MAK-UNK-009ebe36-7
0.408
KEI-TRE-d5e2018a-37
0.404
MAR-TRE-2fd8122f-91
0.404
MAR-TRE-4b834d9a-45
0.404
TAM-UNI-c140e31a-1
0.400
SAD-SAT-135344c3-3
0.400
TAM-UNI-c140e31a-12
0.398
TAM-UNI-c140e31a-13
0.392
MAR-TRE-b77b7921-91
0.385
KEI-TRE-d5e2018a-61
0.379
MAR-TRE-b77b7921-52
0.376
MAK-UNK-009ebe36-5
0.371
MAR-TRE-2fd8122f-94
0.365
MAK-UNK-009ebe36-1
0.364
MAR-TRE-f6f5f473-46
0.363
MAR-TRE-2fd8122f-78
0.362
MAK-UNK-009ebe36-2
0.359
KEI-TRE-d5e2018a-10
0.359
MAR-TRE-d0525fbf-33
0.358
KEI-TRE-d5e2018a-73
0.358
MAR-TRE-67513f76-73
0.358
MAR-TRE-4b834d9a-31
0.357
BEN-DND-362d364a-10
0.355
MAR-TRE-2fd8122f-35
0.355
MAR-TRE-74c6519b-66
0.354
MAR-TRE-2fd8122f-33
0.351
AHN-SAT-de2502ba-6
0.351
MAR-TRE-6a44bbf2-43
0.351
MAR-TRE-d0525fbf-90
0.351
MAR-TRE-2fd8122f-39
0.350
MAR-TRE-2fd8122f-49
0.350
KEI-TRE-d5e2018a-22
0.350
KEI-TRE-d5e2018a-13
0.349
KEI-TRE-d5e2018a-9
0.349
NAU-LAT-64f4b287-10
0.347
MAR-TRE-2fd8122f-13
0.347
MAR-TRE-d0525fbf-64
0.347
MAR-TRE-04c86cea-17
0.346
ALE-MCD-4ac17b19-1
0.343
MAR-TRE-04c86cea-35
0.343
MAR-TRE-f6f5f473-23
0.343
KEI-TRE-d5e2018a-85
0.342
MAR-TRE-04c86cea-46
0.340
MAR-TRE-2fd8122f-30
0.340
KEI-TRE-d5e2018a-53
0.339
KAY-MCD-59dc2eb3-1
0.339
KEI-TRE-d5e2018a-45
0.337
MAR-TRE-3e4e6814-34
0.337
KEI-TRE-d5e2018a-32
0.337
MAR-TRE-3e4e6814-65
0.337
MAR-TRE-d0525fbf-14
0.336
KEI-TRE-d5e2018a-79
0.336
MAR-TRE-3e4e6814-66
0.333
KEI-TRE-d5e2018a-52
0.333
MAR-TRE-7f7bb9f0-76
0.330
MAR-TRE-2fd8122f-63
0.330
MAR-TRE-67513f76-51
0.330
MAR-TRE-9c797165-21
0.330
MAR-TRE-2fd8122f-37
0.330
AHN-SAT-de2502ba-5
0.330
MAR-TRE-67513f76-81
0.329
MAR-TRE-04c86cea-7
0.328
MAR-TRE-9c797165-22
0.327
BEN-DND-362d364a-11
0.327
MAR-TRE-3e4e6814-92
0.327
MAR-TRE-4b834d9a-96
0.327
MAR-TRE-2fd8122f-98
0.327
CHA-MCP-85291e1d-2
0.327
SAD-SAT-135344c3-1
0.324
MAR-TRE-9c797165-52
0.323
CHA-MCP-85291e1d-5
0.323
MAR-TRE-b77b7921-81
0.322
MAR-TRE-b77b7921-17
0.322
PET-SGC-59809fea-1
0.322
JOH-IMS-62aeb97d-5
0.321
MAK-UNK-ca11b4f7-1
0.321
MAK-UNK-009ebe36-4
0.321
MAR-TRE-7f7bb9f0-53
0.321
MAR-TRE-2fd8122f-15
0.321
MAR-TRE-2fd8122f-22
0.321
MAK-UNK-009ebe36-3
0.321
SAD-SAT-135344c3-4
0.321
MAR-TRE-2fd8122f-68
0.320
KEI-TRE-d5e2018a-89
0.320
MED-UNK-e6e8ef8a-6
0.319
DAR-DIA-842b4336-11
0.319
KEI-TRE-d5e2018a-38
0.318
SAD-SAT-135344c3-5
0.318
THO-SYG-f9b2970d-1
0.318