Molecular Properties | |
SMILES: | O=C1SN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12 |
MW: | 396.03 |
Fraction sp3: | 0.15 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 1 |
TPSA: | 59.5 |
cLogP: | 4.13 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
thio_hydroxamate
beta-keto/anhydride
Sulphur-nitrogen single bond
thioester
Filter29_thioester
thioester
Dye 11
N-S_(not_sulfonamides)
DAR-DIA-0f7b7cd9-9
0.624
ALP-POS-477dc5b7-4
0.541
MAT-POS-983b399a-1
0.541
EDJ-MED-159244ea-1
0.541
VLA-UCB-05e51b3f-6
0.535
VLA-UCB-50c39ae8-3
0.535
VLA-UCB-29506327-1
0.531
VLA-UNK-cf7facf1-1
0.531
VLA-UCB-34f3ed0c-11
0.531
MAT-POS-90505e2b-1
0.525
MAT-POS-ec6d90b7-1
0.525
MAT-POS-ec6d90b7-2
0.525
BRU-THA-73c97d88-1
0.525
BEN-BAS-c2bc0d80-6
0.520
MAT-POS-94643566-1
0.520
VLA-UCB-05e51b3f-5
0.520
VLA-UCB-50c39ae8-2
0.520
ALP-POS-477dc5b7-5
0.520
MAT-POS-e20a5dfb-1
0.520
MAT-POS-e20a5dfb-2
0.520
ALP-POS-e0fe77e5-7
0.520
EDJ-MED-159244ea-3
0.515
MAT-POS-983b399a-3
0.515
BEN-BAS-c2bc0d80-3
0.515
BEN-BAS-c2bc0d80-7
0.510
EDJ-MED-159244ea-2
0.505
MAT-POS-983b399a-2
0.505
VLA-UNK-ba665ac8-1
0.505
VLA-UCB-34f3ed0c-12
0.505
VLA-UNK-ba665ac8-2
0.495
VLA-UNK-c65c1026-2
0.490
JAG-UCB-f37eaa14-3
0.490
VLA-UNK-f702bf1c-7
0.478
VLA-UNK-c65c1026-1
0.476
VLA-UNK-83c3754c-1
0.465
VLA-UNK-70dd90ef-4
0.465
VLA-UCB-34f3ed0c-15
0.465
VLA-UNK-f702bf1c-2
0.461
VLA-UCB-34f3ed0c-18
0.458
VLA-UNK-f702bf1c-3
0.457
VLA-UNK-83c3754c-2
0.456
VLA-UNK-f702bf1c-4
0.449
VLA-UCB-34f3ed0c-14
0.448
VLA-UNK-f702bf1c-6
0.448
VLA-UNK-c65c1026-6
0.448
VLA-UNK-c65c1026-5
0.448
VLA-UCB-34f3ed0c-17
0.445
ADA-UCB-dc2b944c-1
0.445
VLA-UNK-f702bf1c-8
0.441
VLA-UNK-f702bf1c-1
0.441
VLA-UCB-34f3ed0c-16
0.434
MAT-POS-2bb0cf2b-1
0.434
EDG-MED-971238d3-5
0.434
MAT-POS-e6dd326d-1
0.434
MAT-POS-45b13633-1
0.434
MAT-POS-2905de8c-3
0.427
VLA-UNK-f702bf1c-5
0.426
MAT-POS-9db1e783-2
0.425
EDG-MED-971238d3-2
0.425
EDJ-MED-fcba3f31-5
0.422
DAR-DIA-ecdbc7dd-13
0.422
NIR-THE-1e03c142-1
0.421
RAL-THA-e002e396-12
0.420
EDG-MED-971238d3-11
0.419
MAT-POS-e6dd326d-2
0.417
MAT-POS-45b13633-2
0.417
DAR-DIA-ecdbc7dd-4
0.414
EDG-MED-971238d3-7
0.414
MAT-POS-e6dd326d-9
0.414
BEN-DND-a7517465-4
0.413
MAT-POS-9db1e783-1
0.413
EDJ-MED-e4b030d8-13
0.413
MAT-POS-8e4737f4-1
0.413
DAR-DIA-6a508060-10
0.413
EDG-MED-971238d3-1
0.413
MAT-POS-45b13633-4
0.413
EDG-MED-971238d3-9
0.413
JAG-UCB-706446eb-3
0.413
RAL-THA-58fba2bc-3
0.413
EDG-MED-971238d3-3
0.413
EDG-MED-971238d3-6
0.413
RAL-THA-58fba2bc-1
0.413
EDG-MED-971238d3-10
0.413
EDJ-MED-28ec730d-3
0.412
DAR-DIA-ecdbc7dd-5
0.412
MAT-POS-f9802937-4
0.411
EDJ-MED-424a8a89-2
0.411
MAT-POS-5d65ec79-1
0.411
MAT-POS-f9802937-3
0.411
EDJ-MED-fcba3f31-4
0.410
VLA-UNK-70dd90ef-3
0.410
MAT-POS-45b13633-3
0.409
MAT-POS-e6dd326d-3
0.409
DAR-DIA-ecdbc7dd-16
0.409
EDJ-MED-fcba3f31-10
0.408
MIC-UNK-6e9f8a43-2
0.407
MAT-POS-e6dd326d-8
0.407
ALP-POS-477dc5b7-3
0.407
DAR-DIA-ecdbc7dd-3
0.407
MAT-POS-e6dd326d-12
0.407