Molecular Properties | |
SMILES: | CNC(=O)[C@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O |
MW: | 510.16 |
Fraction sp3: | 0.28 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 145.77 |
cLogP: | 1.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-f6031113-19
0.884
BEN-DND-f6031113-7
0.762
BEN-DND-f6031113-13
0.748
BEN-DND-f6031113-22
0.727
BEN-DND-f6031113-5
0.720
BEN-DND-f6031113-20
0.670
EDG-MED-9fc99cca-3
0.663
BEN-DND-f6031113-10
0.657
BEN-DND-f6031113-9
0.651
EDG-MED-9fc99cca-4
0.648
BEN-DND-f6031113-21
0.635
BEN-DND-fa51d92c-6
0.627
BEN-DND-f6031113-8
0.600
BEN-DND-fa51d92c-19
0.575
BEN-DND-f6031113-17
0.575
BEN-DND-f6031113-14
0.571
BEN-DND-f6031113-18
0.570
BEN-DND-f6031113-4
0.560
BEN-DND-fa51d92c-13
0.543
BEN-DND-f6031113-23
0.527
BEN-DND-fa51d92c-5
0.525
BEN-DND-f6031113-16
0.522
EDJ-MED-41558c53-4
0.513
EDJ-MED-d165ed91-2
0.513
EDJ-MED-0186a59b-7
0.508
MAT-POS-2e8b2191-12
0.508
EDJ-MED-41558c53-2
0.504
EDJ-MED-d165ed91-1
0.504
PET-UNK-c671f938-3
0.500
PET-UNK-c671f938-7
0.500
EDJ-MED-7889e8da-5
0.496
EDJ-MED-0186a59b-3
0.496
EDJ-MED-e69ed63d-2
0.492
EDJ-MED-41558c53-12
0.492
EDJ-MED-41558c53-8
0.488
EDJ-MED-41558c53-10
0.487
JOH-UNI-6b98e24c-2
0.487
BEN-DND-f6031113-2
0.480
BEN-DND-f6031113-11
0.479
BEN-DND-f6031113-1
0.476
EDJ-MED-e69ed63d-12
0.475
EDJ-MED-c99b2211-4
0.475
EDJ-MED-d165ed91-4
0.475
BEN-DND-f6031113-12
0.475
EDJ-MED-e69ed63d-14
0.472
EDJ-MED-c99b2211-3
0.472
EDJ-MED-e69ed63d-8
0.472
EDJ-MED-d165ed91-3
0.468
EDJ-MED-e69ed63d-5
0.468
EDJ-MED-e69ed63d-10
0.468
EDJ-MED-d165ed91-5
0.467
EDJ-MED-d165ed91-6
0.467
EDJ-MED-41558c53-14
0.467
EDJ-MED-ede277f6-6
0.464
EDJ-MED-e69ed63d-4
0.464
BEN-DND-fa51d92c-7
0.463
EDJ-MED-e69ed63d-16
0.460
EDJ-MED-968bafd9-2
0.460
EDJ-MED-e69ed63d-18
0.453
EDJ-MED-ede277f6-8
0.452
PET-UNK-3324058f-3
0.449
PET-UNK-3324058f-7
0.449
EDJ-MED-41558c53-6
0.449
BEN-DND-f6031113-24
0.444
BEN-DND-f6031113-3
0.433
EDJ-MED-f9b78f78-1
0.431
BEN-DND-f6031113-15
0.431
BEN-DND-fa51d92c-22
0.429
EDG-MED-ee636701-1
0.427
EDJ-MED-93390d0c-2
0.424
EDJ-MED-378a25ea-9
0.422
EDJ-MED-7889e8da-6
0.422
BEN-DND-fa51d92c-20
0.419
MAT-POS-7ddaf7de-2
0.419
ERI-UCB-8d4e5055-3
0.419
EDJ-MED-ede277f6-2
0.415
MAT-POS-5c19d660-1
0.408
EDJ-MED-ede277f6-12
0.405
MAT-POS-b4d6b7fc-2
0.400
DAR-DIA-d8bd013f-5
0.397
DAR-DIA-d8bd013f-6
0.397
BEN-DND-fa51d92c-14
0.394
BEN-DND-fa51d92c-10
0.394
MAT-POS-b4d6b7fc-1
0.392
EDJ-MED-41558c53-7
0.392
BEN-DND-fa51d92c-9
0.391
PET-UNK-c671f938-8
0.391
PET-UNK-c671f938-4
0.391
EDJ-MED-41558c53-3
0.387
BEN-DND-fa51d92c-21
0.385
EDJ-MED-0186a59b-6
0.382
LUO-POS-edefcc0e-1
0.382
LUO-POS-74179f4f-1
0.382
BEN-DND-fa51d92c-4
0.382
EDG-MED-9fc99cca-1
0.380
EDJ-MED-41558c53-1
0.377
EDG-MED-9fc99cca-2
0.377
MAT-POS-b4d6b7fc-4
0.376
EDJ-MED-ce467fd5-1
0.375
EDJ-MED-827e7cb4-3
0.375