Molecular Properties | |
SMILES: | CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O |
MW: | 496.14 |
Fraction sp3: | 0.25 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 145.77 |
cLogP: | 0.92 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-f6031113-5
0.840
BEN-DND-f6031113-14
0.778
BEN-DND-f6031113-19
0.755
BEN-DND-f6031113-6
0.748
BEN-DND-f6031113-23
0.727
EDG-MED-9fc99cca-3
0.663
BEN-DND-f6031113-4
0.661
BEN-DND-f6031113-11
0.657
BEN-DND-f6031113-12
0.651
EDG-MED-9fc99cca-4
0.633
BEN-DND-fa51d92c-13
0.627
BEN-DND-f6031113-15
0.600
BEN-DND-f6031113-20
0.595
BEN-DND-f6031113-7
0.589
BEN-DND-fa51d92c-5
0.578
BEN-DND-f6031113-2
0.568
BEN-DND-f6031113-1
0.563
BEN-DND-fa51d92c-19
0.534
BEN-DND-f6031113-21
0.532
BEN-DND-fa51d92c-6
0.530
BEN-DND-f6031113-22
0.527
PET-UNK-c671f938-3
0.526
PET-UNK-c671f938-7
0.526
EDJ-MED-0186a59b-7
0.521
MAT-POS-2e8b2191-12
0.521
BEN-DND-f6031113-3
0.517
EDJ-MED-41558c53-10
0.513
EDJ-MED-7889e8da-5
0.508
EDJ-MED-0186a59b-3
0.508
EDJ-MED-41558c53-2
0.504
EDJ-MED-d165ed91-1
0.504
EDJ-MED-d165ed91-2
0.500
EDJ-MED-41558c53-4
0.500
EDJ-MED-e69ed63d-2
0.492
EDJ-MED-41558c53-12
0.492
EDJ-MED-e69ed63d-12
0.488
EDJ-MED-c99b2211-4
0.488
EDJ-MED-d165ed91-4
0.488
EDJ-MED-41558c53-8
0.488
BEN-DND-fa51d92c-14
0.487
EDJ-MED-e69ed63d-14
0.484
EDJ-MED-e69ed63d-8
0.484
BEN-DND-f6031113-17
0.483
EDJ-MED-d165ed91-3
0.480
EDJ-MED-e69ed63d-5
0.480
EDJ-MED-d165ed91-5
0.479
EDJ-MED-d165ed91-6
0.479
BEN-DND-f6031113-10
0.479
BEN-DND-f6031113-18
0.479
EDJ-MED-41558c53-14
0.479
EDJ-MED-ede277f6-6
0.476
EDJ-MED-e69ed63d-4
0.476
BEN-DND-f6031113-9
0.475
EDJ-MED-e69ed63d-16
0.472
EDJ-MED-c99b2211-3
0.472
EDJ-MED-41558c53-6
0.472
EDJ-MED-e69ed63d-10
0.468
EDJ-MED-e69ed63d-18
0.465
EDJ-MED-ede277f6-8
0.464
EDJ-MED-968bafd9-2
0.460
PET-UNK-3324058f-3
0.460
PET-UNK-3324058f-7
0.460
BEN-DND-fa51d92c-4
0.448
EDJ-MED-378a25ea-9
0.444
EDJ-MED-7889e8da-6
0.444
EDJ-MED-f9b78f78-1
0.443
EDJ-MED-ede277f6-2
0.438
BEN-DND-f6031113-16
0.434
BEN-DND-f6031113-24
0.432
BEN-DND-f6031113-8
0.431
MAT-POS-5c19d660-1
0.430
BEN-DND-fa51d92c-23
0.429
EDG-MED-ee636701-1
0.427
EDJ-MED-ede277f6-12
0.426
MAT-POS-7ddaf7de-2
0.419
ERI-UCB-8d4e5055-3
0.419
PET-UNK-c671f938-4
0.413
PET-UNK-c671f938-8
0.413
EDJ-MED-93390d0c-2
0.412
MAT-POS-b4d6b7fc-2
0.411
BEN-DND-fa51d92c-20
0.408
BEN-DND-fa51d92c-7
0.405
JOH-UNI-6b98e24c-2
0.403
MAT-POS-b4d6b7fc-1
0.403
EDJ-MED-c82a5324-1
0.400
DAR-DIA-d8bd013f-4
0.400
DAR-DIA-d8bd013f-2
0.400
EDG-MED-9fc99cca-2
0.398
EDJ-MED-0186a59b-6
0.393
LUO-POS-edefcc0e-1
0.393
LUO-POS-74179f4f-1
0.393
EDJ-MED-41558c53-7
0.392
EDG-MED-9fc99cca-1
0.391
BEN-DND-fa51d92c-11
0.391
PET-UNK-c671f938-1
0.390
PET-UNK-c671f938-5
0.390
MAT-POS-e119ab4f-1
0.389
EDJ-MED-0186a59b-5
0.389
MAT-POS-c7726e07-2
0.389
MAT-POS-c7726e07-1
0.389