Molecular Properties | |
SMILES: | CNC(=O)[C@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1 |
MW: | 496.18 |
Fraction sp3: | 0.32 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 128.7 |
cLogP: | 1.67 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-fa51d92c-19
0.863
BEN-DND-fa51d92c-7
0.760
BEN-DND-fa51d92c-13
0.745
BEN-DND-fa51d92c-22
0.724
BEN-DND-fa51d92c-5
0.717
BEN-DND-fa51d92c-10
0.660
BEN-DND-fa51d92c-9
0.654
BEN-DND-fa51d92c-20
0.651
BEN-DND-f6031113-6
0.627
BEN-DND-fa51d92c-21
0.615
BEN-DND-fa51d92c-8
0.596
BEN-DND-f6031113-19
0.589
BEN-DND-fa51d92c-17
0.562
BEN-DND-fa51d92c-18
0.558
BEN-DND-fa51d92c-14
0.558
DAR-DIA-d8bd013f-5
0.549
DAR-DIA-d8bd013f-6
0.549
BEN-DND-fa51d92c-4
0.538
EDG-MED-9fc99cca-3
0.536
BEN-DND-f6031113-13
0.530
BEN-DND-f6031113-5
0.525
BEN-DND-fa51d92c-23
0.523
EDG-MED-9fc99cca-4
0.513
BEN-DND-fa51d92c-16
0.504
EDJ-MED-7889e8da-5
0.500
EDJ-MED-0186a59b-3
0.500
BEN-DND-fa51d92c-11
0.487
BEN-DND-fa51d92c-12
0.483
BEN-DND-fa51d92c-1
0.480
BEN-DND-fa51d92c-3
0.476
EDJ-MED-41558c53-2
0.471
EDJ-MED-d165ed91-1
0.471
EDJ-MED-ede277f6-6
0.468
BEN-DND-f6031113-7
0.463
DAR-DIA-d8bd013f-8
0.462
DAR-DIA-d8bd013f-7
0.462
EDJ-MED-d165ed91-6
0.459
EDJ-MED-ede277f6-8
0.456
EDJ-MED-d165ed91-2
0.455
EDJ-MED-41558c53-4
0.455
PET-UNK-c671f938-3
0.454
PET-UNK-c671f938-7
0.454
MAT-POS-2e8b2191-12
0.451
EDJ-MED-0186a59b-7
0.451
EDJ-MED-28cccd0c-2
0.449
EDJ-MED-7889e8da-6
0.448
EDJ-MED-378a25ea-9
0.448
EDJ-MED-41558c53-12
0.446
EDJ-MED-28cccd0c-4
0.445
MAT-POS-5c19d660-1
0.444
EDJ-MED-139368ae-5
0.444
EDJ-MED-41558c53-8
0.444
EDJ-MED-54fbebd8-1
0.443
EDJ-MED-28cccd0c-1
0.443
EDJ-MED-41558c53-10
0.442
EDJ-MED-ede277f6-2
0.441
EDJ-MED-ede277f6-12
0.441
BEN-DND-fa51d92c-24
0.440
EDJ-MED-54fbebd8-5
0.437
EDJ-MED-e69ed63d-2
0.437
EDJ-MED-d165ed91-5
0.435
EDJ-MED-f9b78f78-1
0.435
EDJ-MED-54fbebd8-2
0.435
BEN-DND-f6031113-20
0.431
EDJ-MED-c99b2211-3
0.430
BEN-DND-f6031113-22
0.429
EDJ-MED-e69ed63d-8
0.429
BEN-DND-fa51d92c-15
0.426
EDJ-MED-41558c53-14
0.424
ERI-UCB-8d4e5055-3
0.422
EDJ-MED-139368ae-2
0.422
MAT-POS-7ddaf7de-2
0.422
EDJ-MED-c99b2211-4
0.421
BEN-DND-fa51d92c-2
0.421
EDJ-MED-e69ed63d-12
0.421
EDJ-MED-d165ed91-4
0.421
EDJ-MED-e69ed63d-14
0.419
EDJ-MED-e69ed63d-16
0.419
EDJ-MED-139368ae-1
0.417
EDJ-MED-139368ae-3
0.417
EDJ-MED-93390d0c-2
0.415
EDJ-MED-e69ed63d-18
0.412
EDJ-MED-54fbebd8-4
0.412
EDJ-MED-28cccd0c-3
0.411
EDJ-MED-e69ed63d-4
0.411
DAR-DIA-d8bd013f-1
0.410
DAR-DIA-d8bd013f-3
0.410
MAT-POS-5cd9ea36-14
0.410
EDJ-MED-139368ae-4
0.408
PET-UNK-3324058f-7
0.408
PET-UNK-3324058f-3
0.408
EDJ-MED-41558c53-6
0.408
EDJ-MED-968bafd9-2
0.408
EDJ-MED-d165ed91-3
0.405
EDJ-MED-e69ed63d-5
0.405
EDJ-MED-e69ed63d-10
0.405
BEN-DND-f6031113-10
0.402
BEN-DND-f6031113-9
0.398
BEN-DND-f6031113-21
0.397
MAT-POS-b4d6b7fc-1
0.395