Molecular Properties | |
SMILES: | CNC(=O)[C@@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1 |
MW: | 526.17 |
Fraction sp3: | 0.35 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 108.47 |
cLogP: | 3.04 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
BEN-DND-fa51d92c-13
0.820
BEN-DND-fa51d92c-4
0.769
BEN-DND-fa51d92c-19
0.724
BEN-DND-fa51d92c-6
0.717
BEN-DND-fa51d92c-1
0.676
BEN-DND-fa51d92c-3
0.670
BEN-DND-f6031113-5
0.640
BEN-DND-fa51d92c-14
0.622
BEN-DND-fa51d92c-2
0.619
BEN-DND-fa51d92c-23
0.587
BEN-DND-f6031113-13
0.578
BEN-DND-fa51d92c-20
0.543
BEN-DND-fa51d92c-7
0.538
BEN-DND-fa51d92c-11
0.534
EDG-MED-9fc99cca-3
0.530
BEN-DND-fa51d92c-12
0.529
BEN-DND-f6031113-19
0.529
BEN-DND-f6031113-6
0.525
BEN-DND-fa51d92c-21
0.509
BEN-DND-fa51d92c-22
0.504
BEN-DND-f6031113-4
0.496
EDG-MED-9fc99cca-4
0.496
EDJ-MED-0186a59b-3
0.496
EDJ-MED-7889e8da-5
0.496
BEN-DND-fa51d92c-15
0.483
BEN-DND-fa51d92c-17
0.467
EDJ-MED-d165ed91-1
0.467
EDJ-MED-41558c53-2
0.467
EDJ-MED-ede277f6-8
0.465
BEN-DND-fa51d92c-10
0.463
BEN-DND-fa51d92c-18
0.463
PET-UNK-c671f938-3
0.463
PET-UNK-c671f938-7
0.463
EDJ-MED-0186a59b-7
0.460
MAT-POS-2e8b2191-12
0.460
BEN-DND-fa51d92c-9
0.460
EDJ-MED-ede277f6-6
0.453
EDJ-MED-41558c53-10
0.451
EDJ-MED-c82a5324-1
0.447
DAR-DIA-d8bd013f-2
0.447
DAR-DIA-d8bd013f-4
0.447
EDJ-MED-7889e8da-6
0.445
EDJ-MED-378a25ea-9
0.445
EDJ-MED-d165ed91-5
0.444
EDJ-MED-d165ed91-6
0.444
EDJ-MED-41558c53-12
0.444
MAT-POS-5c19d660-1
0.442
EDJ-MED-d165ed91-2
0.441
EDJ-MED-41558c53-4
0.441
EDJ-MED-41558c53-8
0.441
EDJ-MED-54fbebd8-1
0.441
EDJ-MED-ede277f6-2
0.438
EDJ-MED-ede277f6-12
0.438
EDJ-MED-28cccd0c-2
0.434
EDJ-MED-e69ed63d-2
0.434
EDJ-MED-41558c53-14
0.433
DAR-DIA-d8bd013f-11
0.433
DAR-DIA-d8bd013f-12
0.433
EDJ-MED-54fbebd8-2
0.432
BEN-DND-f6031113-14
0.432
DAR-DIA-d8bd013f-10
0.431
DAR-DIA-d8bd013f-9
0.431
EDJ-MED-139368ae-5
0.430
EDJ-MED-d165ed91-4
0.430
EDJ-MED-c99b2211-4
0.430
EDJ-MED-e69ed63d-12
0.430
PET-UNK-3324058f-3
0.427
PET-UNK-3324058f-7
0.427
EDJ-MED-c99b2211-3
0.427
EDJ-MED-e69ed63d-8
0.426
BEN-DND-f6031113-2
0.424
EDJ-MED-54fbebd8-5
0.423
BEN-DND-f6031113-1
0.421
MAT-POS-7ddaf7de-2
0.420
EDJ-MED-f9b78f78-1
0.420
ERI-UCB-8d4e5055-3
0.420
EDJ-MED-e69ed63d-4
0.420
EDJ-MED-28cccd0c-4
0.419
EDJ-MED-28cccd0c-1
0.417
EDJ-MED-e69ed63d-16
0.417
EDJ-MED-968bafd9-2
0.417
EDJ-MED-e69ed63d-14
0.417
EDJ-MED-41558c53-6
0.417
BEN-DND-fa51d92c-16
0.416
EDJ-MED-e69ed63d-5
0.414
EDJ-MED-d165ed91-3
0.414
EDJ-MED-e69ed63d-10
0.414
BEN-DND-fa51d92c-24
0.413
BEN-DND-fa51d92c-8
0.413
EDJ-MED-e69ed63d-18
0.410
EDJ-MED-28cccd0c-3
0.409
EDJ-MED-139368ae-2
0.408
EDJ-MED-139368ae-1
0.403
EDJ-MED-139368ae-3
0.403
DAR-DIA-d8bd013f-13
0.403
DAR-DIA-d8bd013f-14
0.403
EDJ-MED-93390d0c-2
0.402
EDJ-MED-54fbebd8-3
0.402
EDJ-MED-54fbebd8-4
0.398
EDJ-MED-139368ae-4
0.395