Molecular Properties | |
SMILES: | CNC(=O)[C@@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O |
MW: | 520.21 |
Fraction sp3: | 0.36 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 111.63 |
cLogP: | 3.51 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
BEN-DND-f6031113-12
0.824
BEN-DND-f6031113-2
0.769
BEN-DND-f6031113-18
0.713
BEN-DND-f6031113-9
0.706
BEN-DND-f6031113-4
0.700
BEN-DND-f6031113-5
0.681
BEN-DND-fa51d92c-3
0.638
BEN-DND-f6031113-11
0.623
BEN-DND-f6031113-3
0.621
BEN-DND-f6031113-23
0.609
BEN-DND-f6031113-14
0.569
BEN-DND-fa51d92c-12
0.568
BEN-DND-f6031113-13
0.563
BEN-DND-f6031113-17
0.533
BEN-DND-f6031113-10
0.529
BEN-DND-fa51d92c-18
0.525
BEN-DND-fa51d92c-9
0.521
BEN-DND-f6031113-21
0.517
BEN-DND-f6031113-22
0.513
MAT-POS-97ec4bd1-4
0.500
BEN-DND-f6031113-20
0.500
BEN-DND-f6031113-7
0.496
BEN-DND-f6031113-15
0.492
BEN-DND-f6031113-19
0.480
BEN-DND-fa51d92c-1
0.477
BEN-DND-f6031113-6
0.476
MAT-POS-97ec4bd1-3
0.472
EDG-MED-9fc99cca-2
0.445
BEN-DND-fa51d92c-4
0.438
EDG-MED-9fc99cca-1
0.438
EDG-MED-9fc99cca-3
0.432
MAT-POS-c88128cb-1
0.423
BEN-DND-f6031113-24
0.423
BEN-DND-fa51d92c-5
0.421
BEN-DND-fa51d92c-11
0.415
BEN-DND-f6031113-16
0.414
BEN-DND-c852c98b-3
0.413
BEN-DND-f6031113-8
0.411
MAT-POS-97ec4bd1-2
0.404
BEN-DND-d1eb1f41-10
0.403
MAT-POS-86c60949-2
0.403
BEN-DND-fa51d92c-23
0.397
JOH-UNI-6b98e24c-2
0.395
MAT-POS-5c19d660-2
0.394
MAT-POS-c88128cb-2
0.394
EDG-MED-9fc99cca-4
0.394
MAT-POS-97ec4bd1-1
0.391
MAT-POS-666635d5-2
0.388
MAT-POS-83f73d0a-1
0.388
BEN-DND-fa51d92c-14
0.386
BEN-DND-fa51d92c-17
0.379
BEN-DND-fa51d92c-10
0.376
BEN-DND-fa51d92c-13
0.370
EDJ-MED-827e7cb4-3
0.368
EDJ-MED-ce467fd5-1
0.368
BEN-DND-fa51d92c-2
0.368
EDJ-MED-c4e42105-3
0.368
BEN-DND-fa51d92c-21
0.367
MAT-POS-c7726e07-3
0.366
MAT-POS-c7726e07-4
0.366
MAT-POS-e119ab4f-2
0.366
DAR-DIA-d8bd013f-13
0.366
DAR-DIA-d8bd013f-14
0.366
MAT-POS-2e8b2191-11
0.365
MAT-POS-acfe5bae-2
0.364
EDJ-MED-43f8f7d6-1
0.364
LUO-POS-3f66b338-1
0.364
EDJ-MED-12c4873b-4
0.364
MAT-POS-a54ce14d-3
0.364
BEN-DND-fa51d92c-22
0.364
EDJ-MED-015fb6b4-2
0.364
MAT-POS-a54ce14d-2
0.364
BEN-DND-a02b439d-2
0.362
EDJ-MED-c82a5324-1
0.361
DAR-DIA-d8bd013f-4
0.361
DAR-DIA-d8bd013f-2
0.361
BEN-DND-fa51d92c-20
0.358
EDJ-MED-c4e42105-2
0.357
BEN-DND-fa51d92c-7
0.356
EDJ-MED-54fbebd8-2
0.354
RAL-THA-a9c31980-4
0.353
EDJ-MED-c99b2211-2
0.353
EDJ-MED-54fbebd8-1
0.352
DAR-DIA-d8bd013f-9
0.350
DAR-DIA-d8bd013f-10
0.350
PET-UNK-fe31e24a-6
0.349
BEN-DND-a02b439d-1
0.349
BEN-DND-a02b439d-11
0.349
MAT-POS-2e8b2191-10
0.348
EDJ-MED-c4e42105-4
0.348
EDJ-MED-c4e42105-1
0.347
EDJ-MED-54fbebd8-4
0.346
PET-UNK-fe31e24a-5
0.346
EDJ-MED-827e7cb4-2
0.346
EDJ-MED-eb111c00-1
0.344
MIC-UNK-91acba05-2
0.344
PET-UNK-f860268d-5
0.344
PET-UNK-f860268d-2
0.344
MIC-UNK-482af05e-3
0.344
EDJ-MED-43f8f7d6-2
0.343