Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21 |
MW: | 387.04 |
Fraction sp3: | 0.17 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 89.02 |
cLogP: | 2.93 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
PET-UNK-1e13ef09-5
0.738
PET-UNK-1b92fa34-2
0.721
PET-UNK-1b92fa34-1
0.718
ALP-POS-e6e0c683-4
0.663
PET-UNK-1e13ef09-2
0.663
PET-UNK-1e13ef09-4
0.656
PET-UNK-1e13ef09-1
0.648
PET-UNK-329a9ce9-1
0.642
PET-UNK-329a9ce9-2
0.635
PET-UNK-b78139fa-8
0.629
PET-UNK-1e13ef09-3
0.621
PET-UNK-329a9ce9-3
0.612
PET-UNK-b1ef24dc-20
0.609
PET-UNK-b1ef24dc-19
0.609
PET-UNK-b1ef24dc-17
0.598
PET-UNK-b1ef24dc-18
0.598
PET-UNK-e274cad4-10
0.591
PET-UNK-329a9ce9-4
0.590
PET-UNK-f4e47ebd-9
0.589
PET-UNK-e274cad4-5
0.579
PET-UNK-2c6614b6-8
0.564
BEN-DND-4f474d93-2
0.543
ALP-POS-ce760d3f-3
0.543
PET-UNK-1b92fa34-4
0.515
PET-UNK-b566c0b0-6
0.495
BEN-DND-34fc7f90-3
0.495
BEN-DND-34fc7f90-2
0.495
BEN-DND-34fc7f90-6
0.495
MAT-POS-1a13cd81-1
0.490
PET-UNK-1b92fa34-3
0.490
ALP-UNI-8d415491-4
0.485
EDJ-MED-611d11e7-11
0.485
PET-UNK-f4e47ebd-5
0.480
MAT-POS-ec6d90b7-3
0.480
EDJ-MED-611d11e7-12
0.480
MAT-POS-a5ef2d74-1
0.480
PET-UNK-f4e47ebd-13
0.462
PET-UNK-b78139fa-9
0.449
PET-UNK-b78139fa-7
0.436
PET-UNK-022eab87-1
0.434
PET-UNK-c0891748-4
0.431
PET-UNK-c0891748-10
0.431
PET-UNK-b78139fa-17
0.427
MAT-POS-dd3ad2b5-1
0.427
BEN-DND-f2e727cd-6
0.427
MAT-POS-d8472c4f-5
0.426
MIC-UNK-91acba05-4
0.426
BEN-DND-f2e727cd-4
0.426
BEN-DND-f2e727cd-5
0.426
ALP-POS-477dc5b7-1
0.426
MAT-POS-3ccb8ef6-1
0.426
MAT-POS-3ccb8ef6-2
0.426
ALP-UNI-c3ef0aba-2
0.426
PET-UNK-f4e47ebd-10
0.419
ROB-UNI-322e8f70-2
0.417
MAT-POS-f7918075-5
0.415
PET-UNK-f4e47ebd-25
0.413
EDJ-MED-670ad2ee-5
0.413
EDJ-MED-841e0cf0-5
0.413
EDJ-MED-670ad2ee-6
0.413
PET-UNK-03fd2068-3
0.411
MAT-POS-bf364d7a-3
0.409
EDJ-MED-4fff0a85-4
0.409
MAT-POS-bf364d7a-4
0.409
PET-UNK-2c6614b6-9
0.408
MAT-POS-4223bc15-3
0.407
MAT-POS-dd3ad2b5-5
0.407
PET-UNK-4b4f2bb7-8
0.407
MAR-UCB-6ab2ec87-1
0.406
MAT-POS-dd3ad2b5-3
0.406
PET-UNK-9b23ef84-2
0.406
MAT-POS-24589f88-3
0.406
MAT-POS-dd3ad2b5-2
0.406
MAT-POS-dd3ad2b5-4
0.406
MAT-POS-4223bc15-19
0.406
RAL-THA-6e4c80cf-1
0.406
MAT-POS-24589f88-2
0.406
VLA-UNK-82501c2c-2
0.404
PET-UNK-f4e47ebd-17
0.402
MAT-POS-a5ef2d74-3
0.402
EDJ-MED-611d11e7-10
0.402
EDJ-MED-841e0cf0-7
0.400
EDJ-MED-670ad2ee-9
0.400
EDJ-MED-670ad2ee-10
0.400
PET-UNK-162c14b2-2
0.400
MAT-UNK-04ae9652-1
0.398
EDJ-MED-c40d95bc-2
0.398
MAT-POS-4223bc15-25
0.398
PET-UNK-162c14b2-1
0.398
MAT-POS-4223bc15-21
0.398
MAT-POS-61f37a1a-12
0.398
PET-UNK-b78139fa-3
0.398
MAT-POS-4223bc15-18
0.398
EDJ-MED-841e0cf0-6
0.396
EDJ-MED-670ad2ee-7
0.396
EDJ-MED-670ad2ee-8
0.396
MAT-POS-4223bc15-22
0.396
EDJ-MED-1981ceba-2
0.396
BEN-DND-32596b04-7
0.396
MIC-UNK-482af05e-1
0.396