Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccccc21 |
MW: | 452.15 |
Fraction sp3: | 0.3 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 91.84 |
cLogP: | 2.35 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
EDJ-MED-139368ae-2
0.847
EDJ-MED-139368ae-5
0.809
EDJ-MED-139368ae-4
0.750
EDJ-MED-139368ae-3
0.742
EDJ-MED-1981ceba-1
0.740
EDJ-MED-28cccd0c-1
0.663
EDJ-MED-28cccd0c-2
0.630
EDJ-MED-28cccd0c-4
0.624
EDJ-MED-1981ceba-2
0.620
PET-UNK-d61f3ea6-1
0.608
EDJ-MED-1981ceba-5
0.606
BEN-DND-32596b04-2
0.606
EDJ-MED-28cccd0c-3
0.606
BEN-DND-32596b04-1
0.585
EDJ-MED-54fbebd8-1
0.580
BEN-DND-32596b04-7
0.573
MAT-POS-4223bc15-11
0.556
EDJ-MED-54fbebd8-2
0.554
EDJ-MED-54fbebd8-5
0.552
EDJ-MED-1981ceba-4
0.551
BEN-DND-32596b04-8
0.546
EDJ-MED-1981ceba-3
0.546
EDJ-MED-54fbebd8-3
0.544
BEN-DND-fa51d92c-24
0.544
PET-UNK-d61f3ea6-4
0.541
BEN-DND-fa51d92c-21
0.538
EDJ-MED-54fbebd8-4
0.538
BEN-DND-fa51d92c-22
0.533
BEN-DND-fa51d92c-23
0.533
MAT-POS-4223bc15-3
0.529
MAT-POS-4223bc15-2
0.524
MAT-POS-4223bc15-7
0.523
MAT-POS-24589f88-2
0.515
MAT-POS-dd3ad2b5-4
0.515
MAT-POS-24589f88-3
0.515
MAT-POS-4223bc15-6
0.514
MAT-POS-4223bc15-8
0.514
PET-UNK-d61f3ea6-2
0.509
MAT-POS-4223bc15-13
0.505
MAT-POS-61f37a1a-2
0.500
MAT-POS-4223bc15-9
0.500
MAT-POS-bf364d7a-10
0.500
JOH-SUS-07b743f6-7
0.500
MAT-POS-bf364d7a-9
0.500
MAT-POS-5cd9ea36-6
0.500
MAT-POS-4223bc15-16
0.500
JOH-SUS-07b743f6-5
0.500
MAT-POS-4223bc15-1
0.500
ALF-EVA-07677224-4
0.496
JOH-SUS-07b743f6-4
0.496
EDJ-MED-487c5e9f-7
0.495
MAT-POS-4223bc15-15
0.495
EDJ-MED-cf877e1d-1
0.495
EDJ-MED-4fff0a85-1
0.491
ANN-CHE-e1757302-4
0.491
MAT-POS-5cd9ea36-18
0.491
MAT-POS-5cd9ea36-24
0.491
BRU-THA-98e973b9-1
0.491
BRU-THA-d60fe444-1
0.491
JOH-SUS-07b743f6-3
0.487
ANN-CHE-e1757302-2
0.487
ALF-EVA-0e90125c-5
0.487
PET-UNK-af70882d-4
0.486
EDJ-MED-7f6e5b75-1
0.486
PET-UNK-af70882d-3
0.486
XIA-UNK-50bd045a-1
0.482
ALF-EVA-0e90125c-8
0.482
PET-UNK-d61f3ea6-3
0.482
ALF-EVA-07677224-3
0.482
MAT-POS-5cd9ea36-16
0.482
PET-UNK-af70882d-2
0.482
MAT-POS-4223bc15-5
0.482
MAT-POS-5cd9ea36-2
0.482
MAT-POS-5cd9ea36-17
0.482
MAT-POS-64942dd0-3
0.481
MAT-POS-4223bc15-31
0.478
BRU-THA-4b053743-1
0.478
ALP-POS-c56c1477-1
0.478
EDJ-MED-76744c27-3
0.477
MAT-POS-5cd9ea36-4
0.477
MAT-POS-4223bc15-29
0.477
ALF-EVA-07677224-8
0.474
MAT-POS-4223bc15-10
0.474
ALF-EVA-0e90125c-4
0.474
MAT-POS-5cd9ea36-9
0.474
MAT-POS-5cd9ea36-3
0.473
MAT-POS-5cd9ea36-19
0.473
EDJ-MED-76744c27-5
0.473
MAT-POS-5cd9ea36-20
0.473
BEN-DND-32596b04-4
0.470
MAT-POS-dc2604c4-1
0.470
MAT-POS-5cd9ea36-23
0.470
MAT-POS-e194df51-1
0.470
JOH-SUS-07b743f6-6
0.470
PET-UNK-94036022-1
0.470
PET-UNK-94036022-8
0.470
MAT-POS-e194df51-2
0.470
XIA-UNK-284f966f-1
0.470
PET-UNK-615ad708-5
0.469
PET-UNK-615ad708-2
0.469