Molecular Properties | |
SMILES: | CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O |
MW: | 494.16 |
Fraction sp3: | 0.28 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 125.54 |
cLogP: | 2.34 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-41558c53-2
0.742
EDJ-MED-d165ed91-1
0.742
EDG-MED-9fc99cca-4
0.676
BEN-DND-f6031113-19
0.670
BEN-DND-f6031113-6
0.663
BEN-DND-f6031113-13
0.663
BEN-DND-f6031113-5
0.639
EDJ-MED-41558c53-1
0.578
BEN-DND-fa51d92c-13
0.550
BEN-DND-fa51d92c-19
0.541
LUO-POS-3f66b338-1
0.538
EDJ-MED-43f8f7d6-1
0.538
EDJ-MED-12c4873b-4
0.538
EDJ-MED-41558c53-12
0.536
BEN-DND-fa51d92c-6
0.536
PET-UNK-c671f938-3
0.532
PET-UNK-c671f938-7
0.532
BEN-DND-fa51d92c-5
0.530
EDJ-MED-0186a59b-7
0.527
MAT-POS-2e8b2191-12
0.527
EDJ-MED-41558c53-10
0.518
EDJ-MED-41558c53-4
0.518
EDJ-MED-d165ed91-2
0.518
EDJ-MED-d165ed91-4
0.518
EDJ-MED-c99b2211-4
0.518
EDJ-MED-e69ed63d-12
0.518
EDJ-MED-d165ed91-5
0.496
EDJ-MED-d165ed91-6
0.496
EDJ-MED-41558c53-14
0.496
BEN-DND-f6031113-14
0.496
EDJ-MED-e69ed63d-18
0.492
EDJ-MED-41558c53-8
0.491
BEN-DND-f6031113-20
0.491
EDJ-MED-e69ed63d-14
0.487
EDJ-MED-e69ed63d-8
0.487
BEN-DND-f6031113-4
0.487
EDJ-MED-0186a59b-3
0.487
EDJ-MED-7889e8da-5
0.487
BEN-DND-f6031113-7
0.487
EDJ-MED-d165ed91-3
0.483
EDJ-MED-e69ed63d-5
0.483
EDJ-MED-e69ed63d-2
0.483
EDJ-MED-e69ed63d-4
0.479
EDJ-MED-c4e42105-3
0.479
EDJ-MED-968bafd9-2
0.475
EDJ-MED-41558c53-6
0.475
EDJ-MED-c99b2211-3
0.475
EDJ-MED-e69ed63d-16
0.475
PET-UNK-3324058f-3
0.475
PET-UNK-3324058f-7
0.475
EDJ-MED-e69ed63d-10
0.471
BEN-DND-f6031113-24
0.459
EDJ-MED-7889e8da-6
0.458
EDJ-MED-378a25ea-9
0.458
BEN-DND-f6031113-21
0.455
MAT-POS-5c19d660-1
0.455
EDJ-MED-ede277f6-6
0.455
BEN-DND-f6031113-22
0.451
BEN-DND-f6031113-23
0.451
EDJ-MED-f9b78f78-1
0.445
ERI-UCB-8d4e5055-3
0.445
MAT-POS-7ddaf7de-2
0.445
EDJ-MED-ede277f6-8
0.443
EDG-MED-ee636701-1
0.441
EDJ-MED-ede277f6-12
0.439
EDJ-MED-ede277f6-2
0.439
EDJ-MED-93390d0c-2
0.438
BEN-DND-f6031113-18
0.433
BEN-DND-f6031113-1
0.432
BEN-DND-f6031113-9
0.430
BEN-DND-f6031113-12
0.430
BEN-DND-f6031113-17
0.413
BEN-DND-f6031113-2
0.413
BEN-DND-f6031113-11
0.410
EDJ-MED-b2a1399d-1
0.410
BEN-DND-f6031113-10
0.410
PET-UNK-c671f938-4
0.402
PET-UNK-c671f938-8
0.402
MAT-POS-b4d6b7fc-2
0.400
EDJ-MED-41558c53-11
0.400
MAT-POS-b4d6b7fc-4
0.397
EDJ-MED-827e7cb4-2
0.395
BEN-DND-fa51d92c-14
0.393
LUO-POS-edefcc0e-1
0.393
LUO-POS-74179f4f-1
0.393
EDJ-MED-0186a59b-6
0.393
MAT-POS-acfe5bae-3
0.393
EDJ-MED-41558c53-7
0.392
EDJ-MED-0047eae5-1
0.391
EDG-MED-9fc99cca-1
0.390
EDG-MED-9fc99cca-2
0.387
EDJ-MED-41558c53-3
0.387
EDJ-MED-28cccd0c-2
0.387
PET-UNK-c671f938-2
0.386
PET-UNK-c671f938-6
0.386
BEN-DND-fa51d92c-20
0.385
EDJ-MED-ce467fd5-1
0.385
EDJ-MED-827e7cb4-3
0.385
EDJ-MED-12c4873b-3
0.385
BEN-DND-fa51d92c-7
0.382