Molecular Properties | |
SMILES: | COc1cc2c(NC(=O)[C@]3(OC)CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1 |
MW: | 447.07 |
Fraction sp3: | 0.25 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 107.48 |
cLogP: | 2.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Activated haloaromatics
PET-UNK-b78139fa-11
0.787
PET-UNK-7bb24635-3
0.763
PET-UNK-4b4f2bb7-3
0.753
PET-UNK-4b4f2bb7-9
0.710
PET-UNK-4b4f2bb7-6
0.702
PET-UNK-4b4f2bb7-7
0.695
EDJ-MED-211392e3-1
0.691
MIC-UNK-ea4eb352-1
0.691
PET-UNK-7bb24635-1
0.673
PET-UNK-4b4f2bb7-8
0.667
PET-UNK-7bb24635-2
0.660
PET-UNK-4b4f2bb7-5
0.653
ALP-POS-6f6ae286-2
0.653
PET-UNK-ab76d8f6-1
0.650
PET-UNK-ab76d8f6-6
0.646
PET-UNK-f4e47ebd-18
0.636
PET-UNK-09a29654-4
0.635
PET-UNK-09a29654-5
0.635
EDJ-MED-211392e3-2
0.634
PET-UNK-ab76d8f6-3
0.622
PET-UNK-ab76d8f6-2
0.622
PET-UNK-b38839dc-30
0.622
PET-UNK-09a29654-6
0.617
PET-UNK-4b4f2bb7-1
0.610
EDJ-MED-211392e3-3
0.610
PET-UNK-4b4f2bb7-4
0.606
PET-UNK-ab76d8f6-4
0.606
PET-UNK-ab76d8f6-5
0.606
PET-UNK-b566c0b0-3
0.598
PET-UNK-b78139fa-12
0.580
PET-UNK-81b485b5-13
0.571
PET-UNK-81b485b5-27
0.571
PET-UNK-f9b7ae87-6
0.562
PET-UNK-f4e47ebd-23
0.547
PET-UNK-f4e47ebd-26
0.546
PET-UNK-b78139fa-18
0.540
PET-UNK-b78139fa-16
0.535
PET-UNK-2c6614b6-2
0.533
PET-UNK-ad758083-5
0.532
PET-UNK-b78139fa-15
0.529
PET-UNK-022eab87-2
0.525
PET-UNK-0d6841fa-5
0.518
MIC-UNK-ea4eb352-9
0.514
MIC-UNK-ea4eb352-5
0.510
PET-UNK-b78139fa-17
0.505
PET-UNK-b78139fa-14
0.505
PET-UNK-b78139fa-2
0.500
PET-UNK-ee8352fa-3
0.495
PET-UNK-f4e47ebd-30
0.478
PET-UNK-f4e47ebd-1
0.470
PET-UNK-b78139fa-10
0.467
PET-UNK-f4e47ebd-19
0.464
PET-UNK-b78139fa-13
0.462
EDJ-MED-70ab3faf-1
0.462
PET-UNK-1abb40f2-1
0.450
PET-UNK-1abb40f2-3
0.450
PET-UNK-1e13ef09-3
0.446
PET-UNK-407a74a5-1
0.445
PET-UNK-6e612674-2
0.444
PET-UNK-6e612674-10
0.444
PET-UNK-1abb40f2-2
0.441
PET-UNK-1abb40f2-4
0.441
PET-UNK-b566c0b0-4
0.438
PET-UNK-6e612674-6
0.436
PET-UNK-6e612674-14
0.436
PET-UNK-6e612674-1
0.434
PET-UNK-6e612674-9
0.434
ALF-EVA-82cf4849-4
0.432
PET-UNK-407a74a5-6
0.431
PET-UNK-f9b7ae87-7
0.431
PET-UNK-f4e47ebd-3
0.429
PET-UNK-6e612674-5
0.426
PET-UNK-6e612674-13
0.426
EDJ-MED-70ab3faf-2
0.425
MAT-POS-24589f88-1
0.425
EDJ-MED-611d11e7-7
0.425
MAT-POS-96f51285-1
0.425
MIC-UNK-54748b58-2
0.424
EDJ-MED-611d11e7-4
0.423
MAT-POS-a5ef2d74-2
0.423
MAT-POS-ec6d90b7-4
0.423
PET-UNK-b38839dc-19
0.421
PET-UNK-b38839dc-20
0.421
PET-UNK-407a74a5-11
0.421
PET-UNK-5ad1c31a-10
0.420
PET-UNK-5ad1c31a-3
0.420
PET-UNK-5ad1c31a-4
0.420
PET-UNK-5ad1c31a-9
0.420
PET-UNK-c0891748-3
0.420
PET-UNK-c0891748-9
0.420
EDJ-MED-70ab3faf-3
0.419
MIC-UNK-ea4eb352-4
0.418
PET-UNK-7279c968-6
0.416
EDG-MED-0e5afe9d-3
0.414
EDJ-MED-d08626de-2
0.414
EDJ-MED-d08626de-1
0.414
PET-UNK-29afea89-2
0.414
PET-UNK-f4e47ebd-11
0.414
PET-UNK-81b485b5-14
0.414
PET-UNK-6e612674-3
0.414