Molecular Properties | |
SMILES: | CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](CCSC)C(=O)NC)Cc4ccccc43)c2c1 |
MW: | 505.21 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 103.43 |
cLogP: | 3.0 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
BEN-DND-fa51d92c-11
0.810
BEN-DND-fa51d92c-3
0.764
BEN-DND-fa51d92c-17
0.721
BEN-DND-fa51d92c-10
0.714
BEN-DND-fa51d92c-4
0.688
BEN-DND-fa51d92c-5
0.676
BEN-DND-f6031113-2
0.635
BEN-DND-fa51d92c-2
0.619
BEN-DND-fa51d92c-12
0.611
BEN-DND-fa51d92c-23
0.602
BEN-DND-f6031113-11
0.569
BEN-DND-fa51d92c-14
0.552
BEN-DND-fa51d92c-13
0.542
BEN-DND-fa51d92c-18
0.538
BEN-DND-fa51d92c-21
0.536
BEN-DND-fa51d92c-9
0.534
BEN-DND-fa51d92c-22
0.531
BEN-DND-f6031113-17
0.521
BEN-DND-f6031113-10
0.517
BEN-DND-fa51d92c-20
0.492
BEN-DND-fa51d92c-7
0.488
BEN-DND-fa51d92c-19
0.484
BEN-DND-fa51d92c-15
0.483
BEN-DND-fa51d92c-6
0.480
BEN-DND-f6031113-1
0.477
EDJ-MED-c82a5324-1
0.459
DAR-DIA-d8bd013f-2
0.459
DAR-DIA-d8bd013f-4
0.459
DAR-DIA-d8bd013f-9
0.453
DAR-DIA-d8bd013f-10
0.453
MAT-POS-78ab8081-4
0.450
EDJ-MED-378a25ea-2
0.450
MAT-POS-78ab8081-3
0.447
MAT-POS-5c19d660-3
0.447
EDJ-MED-54fbebd8-2
0.444
DAR-DIA-d8bd013f-12
0.433
DAR-DIA-d8bd013f-11
0.433
EDJ-MED-54fbebd8-1
0.429
BEN-DND-fa51d92c-16
0.427
BEN-DND-f6031113-4
0.426
BEN-DND-fa51d92c-24
0.425
BEN-DND-fa51d92c-8
0.424
BEN-DND-f6031113-12
0.419
BEN-DND-f6031113-5
0.417
EDJ-MED-54fbebd8-3
0.413
DAR-DIA-d8bd013f-13
0.413
DAR-DIA-d8bd013f-14
0.413
EDJ-MED-54fbebd8-4
0.410
EDJ-MED-139368ae-5
0.407
BEN-DND-f6031113-23
0.403
DAR-DIA-d8bd013f-7
0.402
DAR-DIA-d8bd013f-8
0.402
EDJ-MED-28cccd0c-2
0.400
EDJ-MED-54fbebd8-5
0.400
DAR-DIA-d8bd013f-5
0.398
DAR-DIA-d8bd013f-6
0.398
EDJ-MED-28cccd0c-3
0.398
DAR-DIA-d8bd013f-1
0.397
DAR-DIA-d8bd013f-3
0.397
MAT-POS-5cd9ea36-14
0.397
EDJ-MED-139368ae-2
0.397
EDJ-MED-139368ae-3
0.392
MAT-POS-90fd5f68-20
0.386
EDJ-MED-28cccd0c-4
0.386
EDJ-MED-139368ae-4
0.384
EDJ-MED-139368ae-1
0.381
BEN-DND-f6031113-18
0.379
PET-UNK-9b23ef84-2
0.377
MAT-POS-dd3ad2b5-2
0.377
BEN-DND-f6031113-14
0.377
BEN-DND-f6031113-9
0.376
EDJ-MED-28cccd0c-1
0.374
BEN-DND-f6031113-3
0.370
MAT-POS-dd3ad2b5-5
0.368
EDJ-MED-378a25ea-19
0.366
BEN-DND-f6031113-13
0.366
MAT-POS-4223bc15-35
0.362
BEN-DND-f6031113-21
0.362
PET-UNK-9b23ef84-3
0.360
MAT-POS-4223bc15-18
0.360
BEN-DND-f6031113-22
0.359
EDJ-MED-378a25ea-32
0.359
MAT-POS-4223bc15-33
0.357
MAT-POS-2e8b2191-10
0.356
RAL-THA-6e4c80cf-1
0.355
MAT-POS-4223bc15-19
0.355
MAT-POS-8293a91a-5
0.354
MAT-POS-4223bc15-23
0.354
MAT-POS-8293a91a-4
0.354
MAT-POS-97ec4bd1-3
0.351
RAL-THA-6e4c80cf-2
0.349
MAT-POS-4223bc15-22
0.349
MAT-POS-4223bc15-20
0.349
ALP-POS-a577c8a2-2
0.347
PET-UNK-fe31e24a-6
0.346
FRA-DIA-6238d354-2
0.346
MAT-POS-4223bc15-28
0.346
EDJ-MED-378a25ea-8
0.345
MAT-POS-dd3ad2b5-3
0.344
EDJ-MED-12c4873b-3
0.344