Molecular Properties | |
SMILES: | CNC(=O)[C@@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O |
MW: | 540.15 |
Fraction sp3: | 0.31 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 125.54 |
cLogP: | 2.68 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
BEN-DND-f6031113-13
0.840
BEN-DND-f6031113-4
0.796
BEN-DND-f6031113-19
0.726
BEN-DND-f6031113-6
0.720
BEN-DND-f6031113-2
0.688
BEN-DND-f6031113-1
0.681
BEN-DND-f6031113-14
0.651
BEN-DND-fa51d92c-5
0.640
EDG-MED-9fc99cca-3
0.639
BEN-DND-f6031113-3
0.632
EDG-MED-9fc99cca-4
0.611
BEN-DND-f6031113-23
0.606
BEN-DND-fa51d92c-13
0.578
BEN-DND-f6031113-20
0.574
BEN-DND-f6031113-7
0.569
BEN-DND-f6031113-11
0.551
BEN-DND-f6031113-12
0.546
BEN-DND-fa51d92c-19
0.529
BEN-DND-fa51d92c-6
0.525
BEN-DND-f6031113-21
0.513
BEN-DND-f6031113-22
0.509
EDJ-MED-0186a59b-7
0.504
MAT-POS-2e8b2191-12
0.504
BEN-DND-fa51d92c-4
0.504
BEN-DND-f6031113-15
0.500
PET-UNK-c671f938-7
0.496
PET-UNK-c671f938-3
0.496
EDJ-MED-41558c53-2
0.488
EDJ-MED-d165ed91-1
0.488
EDJ-MED-41558c53-4
0.484
EDJ-MED-d165ed91-2
0.484
EDJ-MED-41558c53-8
0.484
EDJ-MED-41558c53-10
0.483
EDJ-MED-7889e8da-5
0.480
EDJ-MED-0186a59b-3
0.480
EDJ-MED-e69ed63d-2
0.476
EDJ-MED-d165ed91-5
0.476
EDJ-MED-41558c53-14
0.476
EDJ-MED-41558c53-12
0.475
EDJ-MED-d165ed91-4
0.472
EDJ-MED-c99b2211-4
0.472
EDJ-MED-e69ed63d-12
0.472
EDJ-MED-e69ed63d-14
0.469
EDJ-MED-e69ed63d-8
0.468
BEN-DND-f6031113-17
0.468
EDJ-MED-d165ed91-3
0.465
EDJ-MED-e69ed63d-5
0.465
EDJ-MED-d165ed91-6
0.464
BEN-DND-f6031113-10
0.464
BEN-DND-f6031113-18
0.464
EDJ-MED-e69ed63d-4
0.461
BEN-DND-f6031113-9
0.460
EDJ-MED-e69ed63d-16
0.457
EDJ-MED-41558c53-6
0.457
PET-UNK-3324058f-3
0.457
PET-UNK-3324058f-7
0.457
EDJ-MED-c99b2211-3
0.457
EDJ-MED-e69ed63d-10
0.454
EDJ-MED-e69ed63d-18
0.450
EDJ-MED-ede277f6-6
0.450
BEN-DND-fa51d92c-14
0.448
EDJ-MED-968bafd9-2
0.446
EDJ-MED-ede277f6-8
0.438
EDJ-MED-f9b78f78-1
0.429
BEN-DND-f6031113-16
0.421
EDJ-MED-7889e8da-6
0.420
EDJ-MED-378a25ea-9
0.420
BEN-DND-f6031113-24
0.418
BEN-DND-f6031113-8
0.417
MAT-POS-7ddaf7de-2
0.417
ERI-UCB-8d4e5055-3
0.417
BEN-DND-fa51d92c-1
0.417
EDG-MED-ee636701-1
0.414
BEN-DND-fa51d92c-3
0.414
EDJ-MED-ede277f6-2
0.414
BEN-DND-fa51d92c-20
0.406
MAT-POS-5c19d660-1
0.406
BEN-DND-fa51d92c-7
0.403
EDJ-MED-ede277f6-12
0.403
MAT-POS-b4d6b7fc-2
0.398
EDJ-MED-93390d0c-2
0.398
BEN-DND-fa51d92c-23
0.392
JOH-UNI-6b98e24c-2
0.391
EDJ-MED-41558c53-7
0.391
PET-UNK-c671f938-8
0.389
PET-UNK-c671f938-4
0.389
EDG-MED-9fc99cca-2
0.386
LUO-POS-74179f4f-1
0.381
LUO-POS-edefcc0e-1
0.381
EDJ-MED-0186a59b-6
0.381
MAT-POS-b4d6b7fc-1
0.381
EDG-MED-9fc99cca-1
0.379
EDJ-MED-0186a59b-5
0.377
MAT-POS-e119ab4f-1
0.377
MAT-POS-c7726e07-1
0.377
MAT-POS-c7726e07-2
0.377
MAT-POS-b4d6b7fc-4
0.375
EDJ-MED-ce467fd5-1
0.374
EDJ-MED-827e7cb4-3
0.374
BEN-DND-fa51d92c-2
0.373