Molecular Properties | |
SMILES: | CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](CCSC)C(=O)NC)C(=O)c4ccccc43)c2c1 |
MW: | 519.19 |
Fraction sp3: | 0.3 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 120.5 |
cLogP: | 2.64 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
BEN-DND-f6031113-11
0.822
BEN-DND-f6031113-1
0.769
BEN-DND-f6031113-17
0.710
BEN-DND-f6031113-4
0.706
BEN-DND-f6031113-10
0.704
BEN-DND-f6031113-5
0.688
BEN-DND-fa51d92c-1
0.635
BEN-DND-f6031113-3
0.626
BEN-DND-f6031113-12
0.623
BEN-DND-f6031113-23
0.615
BEN-DND-f6031113-14
0.574
BEN-DND-f6031113-13
0.568
BEN-DND-fa51d92c-11
0.564
BEN-DND-f6031113-18
0.533
BEN-DND-f6031113-9
0.529
BEN-DND-f6031113-21
0.522
BEN-DND-fa51d92c-17
0.521
BEN-DND-f6031113-22
0.517
BEN-DND-fa51d92c-10
0.517
BEN-DND-f6031113-20
0.504
BEN-DND-f6031113-7
0.500
BEN-DND-f6031113-15
0.496
BEN-DND-f6031113-19
0.484
BEN-DND-f6031113-6
0.480
BEN-DND-fa51d92c-3
0.477
BEN-DND-fa51d92c-4
0.442
EDG-MED-9fc99cca-2
0.438
EDG-MED-9fc99cca-1
0.430
BEN-DND-f6031113-24
0.426
BEN-DND-fa51d92c-5
0.424
EDJ-MED-378a25ea-2
0.422
MAT-POS-78ab8081-4
0.422
BEN-DND-f6031113-16
0.417
BEN-DND-fa51d92c-12
0.415
BEN-DND-f6031113-8
0.414
EDG-MED-9fc99cca-3
0.413
MAT-POS-78ab8081-3
0.409
MAT-POS-5c19d660-3
0.409
BEN-DND-fa51d92c-23
0.400
JOH-UNI-6b98e24c-2
0.398
EDG-MED-9fc99cca-4
0.397
BEN-DND-fa51d92c-14
0.389
MAT-POS-90fd5f68-20
0.379
BEN-DND-fa51d92c-18
0.379
BEN-DND-fa51d92c-9
0.376
BEN-DND-fa51d92c-13
0.373
EDJ-MED-ce467fd5-1
0.371
EDJ-MED-827e7cb4-3
0.371
BEN-DND-fa51d92c-2
0.370
BEN-DND-fa51d92c-21
0.370
MAT-POS-c7726e07-3
0.369
MAT-POS-c7726e07-4
0.369
MAT-POS-e119ab4f-2
0.369
MAT-POS-acfe5bae-2
0.367
EDJ-MED-015fb6b4-2
0.367
MAT-POS-a54ce14d-2
0.367
BEN-DND-fa51d92c-22
0.367
MAT-POS-a54ce14d-3
0.367
EDJ-MED-c82a5324-1
0.364
DAR-DIA-d8bd013f-2
0.364
DAR-DIA-d8bd013f-4
0.364
PET-UNK-fe31e24a-6
0.362
BEN-DND-fa51d92c-20
0.361
EDJ-MED-827e7cb4-2
0.359
BEN-DND-fa51d92c-7
0.358
MAT-POS-97ec4bd1-4
0.358
MAT-POS-2e8b2191-11
0.358
EDJ-MED-54fbebd8-2
0.357
DAR-DIA-d8bd013f-9
0.353
DAR-DIA-d8bd013f-10
0.353
ALP-POS-a577c8a2-2
0.352
PET-UNK-fe31e24a-5
0.349
EDJ-MED-54fbebd8-4
0.349
JOH-UNI-d2a12aa9-4
0.348
MIC-UNK-91acba05-2
0.347
EDJ-MED-eb111c00-1
0.347
PET-UNK-f860268d-2
0.346
PET-UNK-f860268d-5
0.346
MAT-POS-acfe5bae-3
0.346
LUO-POS-3f66b338-1
0.346
EDJ-MED-12c4873b-4
0.346
MIC-UNK-482af05e-3
0.346
EDJ-MED-43f8f7d6-1
0.346
LUO-POS-8701f4c8-1
0.346
EDJ-MED-12c4873b-2
0.346
EDJ-MED-43f8f7d6-2
0.346
EDJ-MED-ce467fd5-2
0.346
BEN-DND-fa51d92c-19
0.346
EDJ-MED-ce467fd5-4
0.346
PET-UNK-4d432d33-6
0.344
EDJ-MED-54fbebd8-1
0.344
PET-UNK-4d432d33-2
0.344
BEN-DND-a02b439d-2
0.344
BEN-DND-a02b439d-3
0.344
EDJ-MED-43f8f7d6-3
0.343
RAL-THA-a9c31980-3
0.343
JOH-UNI-6b98e24c-1
0.343
BEN-DND-fa51d92c-6
0.343
MAT-POS-37ffad05-1
0.343
EDJ-MED-378a25ea-19
0.342