Molecular Properties | |
SMILES: | COc1cc2c(NC(=O)[C@]3(OC)CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cn1 |
MW: | 447.07 |
Fraction sp3: | 0.25 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 107.48 |
cLogP: | 2.7 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
PET-UNK-b566c0b0-4
0.758
PET-UNK-b566c0b0-5
0.707
PET-UNK-1b92fa34-6
0.699
PET-UNK-1b92fa34-5
0.688
PET-UNK-b78139fa-11
0.681
PET-UNK-b566c0b0-2
0.663
PET-UNK-b566c0b0-6
0.663
PET-UNK-329a9ce9-5
0.644
PET-UNK-f4e47ebd-18
0.643
PET-UNK-b566c0b0-1
0.643
PET-UNK-329a9ce9-6
0.637
PET-UNK-329a9ce9-7
0.637
PET-UNK-f4e47ebd-26
0.627
PET-UNK-329a9ce9-8
0.613
PET-UNK-c761fc18-4
0.600
PET-UNK-4b4f2bb7-2
0.598
PET-UNK-c761fc18-8
0.596
PET-UNK-f9b7ae87-6
0.583
PET-UNK-81b485b5-27
0.577
PET-UNK-81b485b5-13
0.577
PET-UNK-1b92fa34-8
0.533
PET-UNK-1e13ef09-3
0.533
PET-UNK-0d6841fa-7
0.533
PET-UNK-f4e47ebd-23
0.523
PET-UNK-0d6841fa-6
0.523
PET-UNK-f4e47ebd-30
0.523
PET-UNK-b78139fa-12
0.510
PET-UNK-1b92fa34-7
0.505
PET-UNK-f4e47ebd-19
0.481
PET-UNK-f4e47ebd-27
0.477
PET-UNK-ee8352fa-3
0.473
PET-UNK-2c6614b6-2
0.468
PET-UNK-b78139fa-2
0.463
PET-UNK-f4e47ebd-3
0.459
PET-UNK-b78139fa-18
0.457
PET-UNK-f4e47ebd-11
0.455
PET-UNK-b78139fa-16
0.453
PET-UNK-c0891748-3
0.450
PET-UNK-c0891748-9
0.450
PET-UNK-b78139fa-15
0.449
PET-UNK-4b4f2bb7-3
0.446
PET-UNK-f4e47ebd-1
0.446
PET-UNK-7279c968-6
0.445
PET-UNK-022eab87-2
0.443
PET-UNK-7bb24635-3
0.442
PET-UNK-407a74a5-7
0.439
PET-UNK-f4e47ebd-7
0.434
PET-UNK-81b485b5-14
0.430
PET-UNK-81b485b5-28
0.430
MAT-POS-96f51285-1
0.429
MAT-POS-24589f88-1
0.429
EDJ-MED-611d11e7-7
0.429
PET-UNK-ee8352fa-1
0.429
EDJ-MED-611d11e7-4
0.427
MAT-POS-ec6d90b7-4
0.427
MAT-POS-a5ef2d74-2
0.427
PET-UNK-b78139fa-17
0.426
PET-UNK-f4e47ebd-24
0.425
PET-UNK-b38839dc-20
0.425
PET-UNK-b38839dc-19
0.425
ALF-EVA-82cf4849-4
0.423
PET-UNK-f9b7ae87-7
0.422
EDJ-MED-841e0cf0-3
0.421
EDJ-MED-670ad2ee-3
0.421
EDJ-MED-923a35c2-5
0.421
PET-UNK-9bf1291a-2
0.420
PET-UNK-b38839dc-23
0.419
PET-UNK-b38839dc-22
0.419
PET-UNK-407a74a5-2
0.418
PET-UNK-29afea89-2
0.418
EDJ-MED-d08626de-2
0.418
EDG-MED-0e5afe9d-3
0.418
EDJ-MED-d08626de-1
0.418
PET-UNK-19e211a9-7
0.416
PET-UNK-9bf1291a-1
0.416
MIC-UNK-ea4eb352-2
0.416
ALP-POS-5290f14d-1
0.416
PET-UNK-9bf1291a-3
0.414
PET-UNK-407a74a5-17
0.414
PET-UNK-b78139fa-14
0.414
FRA-DIA-6238d354-1
0.414
EDJ-MED-923a35c2-1
0.414
EDJ-MED-611d11e7-1
0.412
PET-UNK-1e13ef09-4
0.412
MAT-POS-96f51285-2
0.412
ALF-EVA-82cf4849-11
0.410
PET-UNK-a7639856-1
0.410
MIC-UNK-ea4eb352-4
0.409
PET-UNK-5d7c542f-2
0.409
PET-UNK-ee8352fa-2
0.409
PET-UNK-b38839dc-25
0.408
PET-UNK-b566c0b0-8
0.407
ALF-EVA-82cf4849-13
0.407
PET-UNK-c65ea24c-1
0.407
ALP-POS-93b3621f-3
0.405
PET-UNK-b38839dc-26
0.405
MAR-UCB-6ab2ec87-3
0.404
MAT-POS-83a7b0a0-1
0.404
MAT-POS-89bd6af1-4
0.404
EDJ-MED-b1cef252-1
0.404