Molecular Properties | |
SMILES: | CNC(=O)[C@@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1 |
MW: | 506.24 |
Fraction sp3: | 0.39 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 94.56 |
cLogP: | 3.87 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
BEN-DND-fa51d92c-12
0.812
BEN-DND-fa51d92c-1
0.764
BEN-DND-fa51d92c-18
0.724
BEN-DND-fa51d92c-9
0.717
BEN-DND-fa51d92c-4
0.682
BEN-DND-fa51d92c-5
0.670
BEN-DND-f6031113-1
0.638
BEN-DND-fa51d92c-2
0.614
BEN-DND-fa51d92c-11
0.611
BEN-DND-fa51d92c-23
0.596
BEN-DND-f6031113-12
0.573
BEN-DND-fa51d92c-14
0.547
BEN-DND-fa51d92c-17
0.538
BEN-DND-fa51d92c-13
0.538
BEN-DND-fa51d92c-10
0.534
BEN-DND-fa51d92c-21
0.531
BEN-DND-fa51d92c-22
0.526
BEN-DND-f6031113-18
0.525
BEN-DND-f6031113-9
0.521
MAT-POS-97ec4bd1-3
0.492
BEN-DND-fa51d92c-20
0.488
BEN-DND-fa51d92c-7
0.484
BEN-DND-fa51d92c-19
0.480
BEN-DND-fa51d92c-15
0.479
BEN-DND-f6031113-2
0.477
BEN-DND-fa51d92c-6
0.476
MAT-POS-c88128cb-1
0.464
MAT-POS-97ec4bd1-4
0.460
DAR-DIA-d8bd013f-4
0.455
EDJ-MED-c82a5324-1
0.455
DAR-DIA-d8bd013f-2
0.455
DAR-DIA-d8bd013f-13
0.452
DAR-DIA-d8bd013f-14
0.452
DAR-DIA-d8bd013f-9
0.450
DAR-DIA-d8bd013f-10
0.450
EDJ-MED-54fbebd8-2
0.441
EDJ-MED-54fbebd8-1
0.437
MAT-POS-97ec4bd1-2
0.432
MAT-POS-c88128cb-2
0.432
MAT-POS-5c19d660-2
0.432
DAR-DIA-d8bd013f-11
0.430
DAR-DIA-d8bd013f-12
0.430
MAT-POS-97ec4bd1-1
0.429
MAT-POS-666635d5-2
0.425
MAT-POS-83f73d0a-1
0.425
BEN-DND-fa51d92c-16
0.424
BEN-DND-f6031113-4
0.423
BEN-DND-fa51d92c-24
0.421
EDJ-MED-54fbebd8-3
0.421
BEN-DND-fa51d92c-8
0.421
BEN-DND-c852c98b-3
0.420
EDJ-MED-28cccd0c-2
0.419
BEN-DND-f6031113-11
0.419
BEN-DND-f6031113-5
0.414
MAT-POS-86c60949-2
0.410
BEN-DND-d1eb1f41-10
0.410
EDJ-MED-54fbebd8-5
0.408
EDJ-MED-54fbebd8-4
0.407
EDJ-MED-139368ae-5
0.403
BEN-DND-f6031113-23
0.400
DAR-DIA-d8bd013f-7
0.398
DAR-DIA-d8bd013f-8
0.398
DAR-DIA-d8bd013f-5
0.395
DAR-DIA-d8bd013f-6
0.395
MAT-POS-5cd9ea36-14
0.394
DAR-DIA-d8bd013f-3
0.394
DAR-DIA-d8bd013f-1
0.394
EDJ-MED-139368ae-2
0.393
EDJ-MED-139368ae-3
0.389
EDJ-MED-28cccd0c-3
0.385
EDJ-MED-28cccd0c-4
0.383
EDJ-MED-139368ae-4
0.381
BEN-DND-f6031113-17
0.379
EDJ-MED-139368ae-1
0.378
BEN-DND-f6031113-10
0.376
BEN-DND-f6031113-14
0.374
EDJ-MED-28cccd0c-1
0.371
BEN-DND-f6031113-3
0.368
MAT-POS-2e8b2191-10
0.363
EDJ-MED-c4e42105-3
0.363
BEN-DND-f6031113-13
0.363
EDJ-MED-12c4873b-3
0.362
BEN-DND-f6031113-21
0.359
BEN-DND-f6031113-22
0.357
MAT-POS-dd3ad2b5-5
0.354
BEN-DND-a02b439d-11
0.354
MAT-POS-4223bc15-23
0.352
MAT-POS-4223bc15-27
0.352
MAT-POS-8293a91a-4
0.352
MAT-POS-8293a91a-5
0.352
BEN-DND-34fc7f90-8
0.350
BEN-DND-a02b439d-15
0.350
EDJ-MED-12c4873b-4
0.349
EDJ-MED-43f8f7d6-1
0.349
LUO-POS-3f66b338-1
0.349
BEN-DND-32596b04-9
0.348
BEN-DND-f2e727cd-6
0.347
MAT-POS-dd3ad2b5-1
0.347
BEN-DND-a02b439d-2
0.346
CLI-TLC-3a13eaf2-1
0.346