Molecular Properties | |
SMILES: | CNC(=O)[C@@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1 |
MW: | 482.16 |
Fraction sp3: | 0.29 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 128.7 |
cLogP: | 1.28 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-fa51d92c-5
0.820
BEN-DND-fa51d92c-14
0.760
BEN-DND-fa51d92c-19
0.752
BEN-DND-fa51d92c-6
0.745
BEN-DND-fa51d92c-23
0.724
BEN-DND-fa51d92c-11
0.654
BEN-DND-fa51d92c-12
0.648
BEN-DND-f6031113-13
0.627
BEN-DND-fa51d92c-4
0.622
BEN-DND-fa51d92c-15
0.596
BEN-DND-f6031113-5
0.578
BEN-DND-fa51d92c-20
0.562
BEN-DND-fa51d92c-7
0.558
EDJ-MED-c82a5324-1
0.554
DAR-DIA-d8bd013f-2
0.554
DAR-DIA-d8bd013f-4
0.554
EDG-MED-9fc99cca-3
0.550
BEN-DND-f6031113-19
0.548
BEN-DND-f6031113-6
0.543
BEN-DND-fa51d92c-1
0.542
BEN-DND-fa51d92c-3
0.538
BEN-DND-fa51d92c-21
0.527
EDJ-MED-7889e8da-5
0.526
EDJ-MED-0186a59b-3
0.526
BEN-DND-fa51d92c-22
0.523
EDG-MED-9fc99cca-4
0.513
EDJ-MED-ede277f6-8
0.492
BEN-DND-fa51d92c-2
0.492
PET-UNK-c671f938-7
0.491
PET-UNK-c671f938-3
0.491
EDJ-MED-d165ed91-1
0.483
EDJ-MED-41558c53-2
0.483
BEN-DND-fa51d92c-17
0.483
EDJ-MED-ede277f6-6
0.480
BEN-DND-fa51d92c-10
0.479
BEN-DND-fa51d92c-18
0.479
EDJ-MED-41558c53-10
0.479
MAT-POS-2e8b2191-12
0.475
BEN-DND-fa51d92c-9
0.475
EDJ-MED-0186a59b-7
0.475
EDJ-MED-7889e8da-6
0.472
EDJ-MED-378a25ea-9
0.472
BEN-DND-f6031113-14
0.471
MAT-POS-5c19d660-1
0.468
EDJ-MED-ede277f6-2
0.464
EDJ-MED-ede277f6-12
0.464
EDJ-MED-d165ed91-6
0.459
EDJ-MED-41558c53-12
0.458
EDJ-MED-54fbebd8-1
0.456
DAR-DIA-d8bd013f-9
0.456
DAR-DIA-d8bd013f-10
0.456
EDJ-MED-41558c53-8
0.455
EDJ-MED-d165ed91-2
0.455
EDJ-MED-41558c53-4
0.455
EDJ-MED-28cccd0c-2
0.449
EDJ-MED-e69ed63d-2
0.448
EDJ-MED-54fbebd8-2
0.447
EDJ-MED-d165ed91-5
0.447
EDJ-MED-41558c53-14
0.447
DAR-DIA-d8bd013f-11
0.446
DAR-DIA-d8bd013f-12
0.446
EDJ-MED-139368ae-5
0.444
EDJ-MED-d165ed91-4
0.444
EDJ-MED-c99b2211-4
0.444
EDJ-MED-e69ed63d-12
0.444
EDJ-MED-c99b2211-3
0.441
EDJ-MED-e69ed63d-8
0.440
BEN-DND-f6031113-4
0.440
EDJ-MED-54fbebd8-5
0.437
EDJ-MED-f9b78f78-1
0.435
EDJ-MED-28cccd0c-4
0.433
EDJ-MED-e69ed63d-4
0.433
EDJ-MED-28cccd0c-1
0.431
BEN-DND-fa51d92c-16
0.430
EDJ-MED-e69ed63d-14
0.430
EDJ-MED-e69ed63d-16
0.430
EDJ-MED-968bafd9-2
0.430
EDJ-MED-41558c53-6
0.430
PET-UNK-3324058f-3
0.430
PET-UNK-3324058f-7
0.430
BEN-DND-f6031113-23
0.429
BEN-DND-fa51d92c-24
0.427
EDJ-MED-e69ed63d-5
0.426
EDJ-MED-e69ed63d-10
0.426
EDJ-MED-d165ed91-3
0.426
BEN-DND-fa51d92c-8
0.426
DAR-DIA-d8bd013f-13
0.425
DAR-DIA-d8bd013f-14
0.425
EDJ-MED-e69ed63d-18
0.423
EDJ-MED-28cccd0c-3
0.423
ERI-UCB-8d4e5055-3
0.422
MAT-POS-7ddaf7de-2
0.422
EDJ-MED-139368ae-2
0.422
MAT-POS-b4d6b7fc-1
0.417
EDJ-MED-139368ae-1
0.417
EDJ-MED-139368ae-3
0.417
EDJ-MED-54fbebd8-3
0.415
EDJ-MED-93390d0c-2
0.415
EDJ-MED-54fbebd8-4
0.412
DAR-DIA-d8bd013f-3
0.410