Molecular Properties | |
SMILES: | CNC(=O)[C@@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1 |
MW: | 494.2 |
Fraction sp3: | 0.35 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 108.47 |
cLogP: | 2.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-fa51d92c-6
0.863
BEN-DND-fa51d92c-20
0.758
BEN-DND-fa51d92c-13
0.752
BEN-DND-fa51d92c-5
0.724
BEN-DND-fa51d92c-21
0.722
BEN-DND-fa51d92c-17
0.657
BEN-DND-fa51d92c-18
0.651
BEN-DND-fa51d92c-7
0.651
BEN-DND-fa51d92c-22
0.615
BEN-DND-f6031113-19
0.609
BEN-DND-fa51d92c-16
0.593
BEN-DND-f6031113-6
0.575
BEN-DND-fa51d92c-10
0.562
BEN-DND-fa51d92c-14
0.562
BEN-DND-fa51d92c-9
0.558
DAR-DIA-d8bd013f-8
0.545
DAR-DIA-d8bd013f-7
0.545
BEN-DND-fa51d92c-4
0.543
EDG-MED-9fc99cca-3
0.541
BEN-DND-f6031113-13
0.534
BEN-DND-f6031113-5
0.529
BEN-DND-fa51d92c-23
0.527
BEN-DND-fa51d92c-8
0.504
EDJ-MED-7889e8da-5
0.504
EDG-MED-9fc99cca-4
0.504
EDJ-MED-0186a59b-3
0.504
BEN-DND-fa51d92c-11
0.492
BEN-DND-fa51d92c-12
0.487
BEN-DND-fa51d92c-1
0.484
BEN-DND-fa51d92c-3
0.480
EDJ-MED-d165ed91-1
0.475
EDJ-MED-41558c53-2
0.475
PET-UNK-c671f938-3
0.470
PET-UNK-c671f938-7
0.470
EDJ-MED-d165ed91-6
0.463
DAR-DIA-d8bd013f-5
0.462
DAR-DIA-d8bd013f-6
0.462
EDJ-MED-ede277f6-6
0.460
EDJ-MED-ede277f6-8
0.460
EDJ-MED-ede277f6-2
0.456
EDJ-MED-0186a59b-7
0.455
MAT-POS-2e8b2191-12
0.455
EDJ-MED-28cccd0c-2
0.453
EDJ-MED-7889e8da-6
0.452
EDJ-MED-378a25ea-9
0.452
EDJ-MED-28cccd0c-4
0.449
EDJ-MED-139368ae-5
0.448
MAT-POS-5c19d660-1
0.448
EDJ-MED-54fbebd8-1
0.447
EDJ-MED-41558c53-4
0.447
EDJ-MED-d165ed91-2
0.447
EDJ-MED-28cccd0c-1
0.446
BEN-DND-f6031113-20
0.446
EDJ-MED-41558c53-10
0.445
EDJ-MED-ede277f6-12
0.444
EDJ-MED-e69ed63d-2
0.440
EDJ-MED-d165ed91-5
0.439
ERI-UCB-8d4e5055-3
0.439
MAT-POS-7ddaf7de-2
0.439
EDJ-MED-f9b78f78-1
0.439
EDJ-MED-54fbebd8-2
0.439
EDJ-MED-41558c53-12
0.438
EDJ-MED-41558c53-8
0.435
EDJ-MED-c99b2211-3
0.433
EDJ-MED-139368ae-3
0.432
BEN-DND-fa51d92c-24
0.431
BEN-DND-fa51d92c-15
0.430
EDJ-MED-54fbebd8-5
0.429
EDJ-MED-41558c53-14
0.427
EDJ-MED-139368ae-2
0.426
EDJ-MED-c99b2211-4
0.424
EDJ-MED-d165ed91-4
0.424
EDJ-MED-e69ed63d-12
0.424
BEN-DND-fa51d92c-2
0.424
EDJ-MED-e69ed63d-8
0.421
EDJ-MED-139368ae-1
0.420
BEN-DND-f6031113-7
0.419
EDJ-MED-93390d0c-2
0.419
EDJ-MED-28cccd0c-3
0.415
EDJ-MED-e69ed63d-4
0.414
DAR-DIA-d8bd013f-1
0.413
MAT-POS-5cd9ea36-14
0.413
DAR-DIA-d8bd013f-3
0.413
BEN-DND-f6031113-21
0.412
EDJ-MED-139368ae-4
0.412
EDJ-MED-e69ed63d-14
0.411
EDJ-MED-e69ed63d-16
0.411
EDJ-MED-968bafd9-2
0.411
EDJ-MED-41558c53-6
0.411
PET-UNK-3324058f-3
0.411
PET-UNK-3324058f-7
0.411
EDJ-MED-d165ed91-3
0.408
EDJ-MED-e69ed63d-5
0.408
EDJ-MED-e69ed63d-10
0.408
EDJ-MED-e69ed63d-18
0.405
EDJ-MED-54fbebd8-4
0.403
BEN-DND-f6031113-4
0.398
MAT-POS-b4d6b7fc-1
0.398
DAR-DIA-d8bd013f-4
0.395
EDJ-MED-c82a5324-1
0.395