Molecular Properties | |
SMILES: | COc1cc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2cn1 |
MW: | 417.06 |
Fraction sp3: | 0.21 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 98.25 |
cLogP: | 2.94 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
PET-UNK-1e13ef09-3
0.739
PET-UNK-1e13ef09-1
0.660
PET-UNK-1e13ef09-6
0.656
PET-UNK-b78139fa-3
0.653
PET-UNK-1b92fa34-2
0.638
PET-UNK-1e13ef09-5
0.634
PET-UNK-1b92fa34-1
0.634
PET-UNK-f4e47ebd-12
0.626
PET-UNK-b1ef24dc-20
0.621
PET-UNK-329a9ce9-3
0.608
PET-UNK-1e13ef09-2
0.606
ALP-POS-e6e0c683-4
0.606
PET-UNK-329a9ce9-4
0.602
PET-UNK-2c6614b6-3
0.590
PET-UNK-329a9ce9-1
0.588
PET-UNK-329a9ce9-2
0.583
PET-UNK-b1ef24dc-18
0.577
PET-UNK-e274cad4-10
0.571
PET-UNK-b1ef24dc-19
0.571
PET-UNK-f4e47ebd-4
0.564
PET-UNK-b1ef24dc-17
0.561
PET-UNK-e274cad4-5
0.560
PET-UNK-b566c0b0-4
0.544
PET-UNK-f4e47ebd-8
0.505
PET-UNK-f4e47ebd-16
0.486
PET-UNK-b78139fa-12
0.472
PET-UNK-b78139fa-2
0.467
PET-UNK-f4e47ebd-11
0.459
PET-UNK-1b92fa34-4
0.458
PET-UNK-f4e47ebd-27
0.455
PET-UNK-4b4f2bb7-3
0.450
PET-UNK-f4e47ebd-2
0.450
MAT-POS-1a13cd81-1
0.450
PET-UNK-f4e47ebd-19
0.445
PET-UNK-1b92fa34-3
0.435
PET-UNK-b38839dc-8
0.421
PET-UNK-81b485b5-14
0.421
PET-UNK-81b485b5-28
0.421
PET-UNK-2c6614b6-2
0.420
PET-UNK-b38839dc-10
0.419
PET-UNK-b38839dc-11
0.419
PET-UNK-b38839dc-7
0.417
PET-UNK-b566c0b0-3
0.412
PET-UNK-7279c968-6
0.411
RAL-THA-6e4c80cf-1
0.409
MAT-POS-4223bc15-19
0.409
PET-UNK-19e211a9-7
0.408
PET-UNK-b78139fa-5
0.407
PET-UNK-03fd2068-4
0.407
PET-UNK-f4e47ebd-31
0.407
MAT-POS-dd3ad2b5-1
0.404
BEN-DND-f2e727cd-6
0.404
PET-UNK-f4e47ebd-9
0.402
EDG-MED-f9979214-2
0.402
ALP-POS-6f6ae286-7
0.402
MAT-POS-4223bc15-22
0.400
PET-UNK-f4e47ebd-3
0.398
PET-UNK-b78139fa-6
0.398
PET-UNK-b78139fa-8
0.398
ERI-UCB-b3e6b0c2-16
0.397
EDJ-MED-ede277f6-10
0.392
EDJ-MED-7889e8da-3
0.391
PET-UNK-b38839dc-17
0.391
EDJ-MED-0186a59b-2
0.391
MAT-UNK-04ae9652-1
0.390
PET-UNK-03fd2068-3
0.389
MAT-POS-3ccb8ef6-1
0.389
MAT-POS-d8472c4f-5
0.389
BEN-DND-f2e727cd-5
0.389
MAT-POS-3ccb8ef6-2
0.389
EDJ-MED-841e0cf0-6
0.388
EDJ-MED-670ad2ee-7
0.388
PET-UNK-f4e47ebd-22
0.388
PET-UNK-b38839dc-16
0.388
EDJ-MED-670ad2ee-8
0.388
EDJ-MED-7889e8da-1
0.387
BEN-DND-f06bfa8e-2
0.387
ALP-POS-6f6ae286-5
0.387
EDJ-MED-0186a59b-1
0.387
MAT-POS-dd3ad2b5-5
0.386
PET-UNK-b78139fa-7
0.385
MAT-POS-4223bc15-28
0.385
MAT-POS-dd3ad2b5-4
0.384
MAT-POS-24589f88-2
0.384
PET-UNK-f4e47ebd-10
0.384
MAT-POS-24589f88-3
0.384
MAT-POS-dd3ad2b5-2
0.384
PET-UNK-9b23ef84-2
0.384
PET-UNK-b78139fa-9
0.383
PET-UNK-022eab87-1
0.383
EDJ-MED-f9b78f78-5
0.383
MAT-POS-4223bc15-2
0.383
PET-UNK-b38839dc-14
0.383
EDJ-MED-ede277f6-4
0.382
ALP-POS-1460fd94-1
0.382
ROB-UNI-322e8f70-2
0.382
EDJ-MED-12c4873b-1
0.381
EDJ-MED-ede277f6-12
0.381
EDJ-MED-be9e6f63-1
0.381
PET-UNK-ff046148-4
0.380