Molecular Properties | |
SMILES: | CNC(=O)[C@@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O |
MW: | 508.18 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 125.54 |
cLogP: | 2.59 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-f6031113-6
0.884
BEN-DND-f6031113-20
0.760
BEN-DND-f6031113-13
0.755
BEN-DND-f6031113-5
0.726
BEN-DND-f6031113-21
0.724
EDG-MED-9fc99cca-3
0.670
BEN-DND-f6031113-7
0.670
BEN-DND-f6031113-17
0.654
EDG-MED-9fc99cca-4
0.654
BEN-DND-f6031113-18
0.648
BEN-DND-f6031113-22
0.635
BEN-DND-fa51d92c-19
0.609
BEN-DND-f6031113-16
0.596
BEN-DND-fa51d92c-6
0.589
BEN-DND-f6031113-14
0.577
BEN-DND-f6031113-10
0.575
BEN-DND-f6031113-9
0.570
BEN-DND-f6031113-4
0.565
JOH-UNI-6b98e24c-2
0.559
BEN-DND-fa51d92c-13
0.548
BEN-DND-f6031113-23
0.532
BEN-DND-fa51d92c-5
0.529
BEN-DND-f6031113-8
0.522
EDJ-MED-41558c53-4
0.517
EDJ-MED-d165ed91-2
0.517
EDJ-MED-0186a59b-7
0.513
MAT-POS-2e8b2191-12
0.513
EDJ-MED-41558c53-2
0.509
EDJ-MED-d165ed91-1
0.509
PET-UNK-c671f938-3
0.504
PET-UNK-c671f938-7
0.504
EDJ-MED-e69ed63d-2
0.496
EDJ-MED-41558c53-12
0.496
EDJ-MED-41558c53-10
0.491
EDJ-MED-7889e8da-5
0.487
EDJ-MED-0186a59b-3
0.487
BEN-DND-f6031113-2
0.484
BEN-DND-f6031113-11
0.483
BEN-DND-f6031113-1
0.480
EDJ-MED-e69ed63d-12
0.479
EDJ-MED-c99b2211-4
0.479
EDJ-MED-d165ed91-4
0.479
BEN-DND-f6031113-12
0.479
EDJ-MED-41558c53-8
0.479
EDJ-MED-e69ed63d-14
0.476
EDJ-MED-c99b2211-3
0.476
EDJ-MED-e69ed63d-8
0.475
EDJ-MED-d165ed91-3
0.472
EDJ-MED-e69ed63d-5
0.472
EDJ-MED-e69ed63d-10
0.472
EDJ-MED-d165ed91-5
0.471
EDJ-MED-d165ed91-6
0.471
EDJ-MED-41558c53-14
0.471
EDJ-MED-e69ed63d-4
0.468
EDJ-MED-e69ed63d-16
0.464
EDJ-MED-968bafd9-2
0.464
EDJ-MED-e69ed63d-18
0.457
EDJ-MED-ede277f6-6
0.456
PET-UNK-3324058f-3
0.452
PET-UNK-3324058f-7
0.452
EDJ-MED-41558c53-6
0.452
BEN-DND-f6031113-24
0.448
BEN-DND-fa51d92c-20
0.446
EDJ-MED-ede277f6-8
0.444
BEN-DND-f6031113-3
0.437
EDJ-MED-f9b78f78-1
0.435
BEN-DND-f6031113-15
0.434
EDG-MED-ee636701-1
0.431
BEN-DND-fa51d92c-7
0.431
EDJ-MED-ede277f6-2
0.430
EDJ-MED-93390d0c-2
0.427
EDJ-MED-378a25ea-9
0.425
EDJ-MED-7889e8da-6
0.425
MAT-POS-7ddaf7de-2
0.422
ERI-UCB-8d4e5055-3
0.422
BEN-DND-fa51d92c-21
0.412
MAT-POS-5c19d660-1
0.411
EDJ-MED-ede277f6-12
0.408
MAT-POS-b4d6b7fc-2
0.403
BEN-DND-fa51d92c-14
0.397
BEN-DND-fa51d92c-22
0.397
PET-UNK-c671f938-8
0.394
PET-UNK-c671f938-4
0.394
EDJ-MED-41558c53-3
0.390
EDJ-MED-0186a59b-6
0.385
LUO-POS-edefcc0e-1
0.385
LUO-POS-74179f4f-1
0.385
MAT-POS-b4d6b7fc-1
0.385
BEN-DND-fa51d92c-4
0.385
EDJ-MED-41558c53-7
0.384
EDG-MED-9fc99cca-1
0.383
DAR-DIA-d8bd013f-7
0.381
DAR-DIA-d8bd013f-8
0.381
EDJ-MED-41558c53-1
0.380
EDG-MED-9fc99cca-2
0.380
MAT-POS-b4d6b7fc-4
0.379
EDJ-MED-827e7cb4-3
0.378
BEN-DND-fa51d92c-17
0.378
EDJ-MED-ce467fd5-1
0.378
EDJ-MED-827e7cb4-2
0.376