Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)c2ccn(C3CCC3)n2)Cc2ccc(Cl)cc21 |
MW: | 521.13 |
Fraction sp3: | 0.27 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 97.19 |
cLogP: | 4.74 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
XIA-UNK-50bd045a-1
0.777
MAT-POS-4223bc15-31
0.720
ALF-EVA-07677224-8
0.697
ALF-EVA-0e90125c-8
0.694
EDJ-MED-1981ceba-2
0.692
ALF-EVA-07677224-5
0.688
MAT-POS-24589f88-3
0.683
MAT-POS-dd3ad2b5-4
0.683
MAT-POS-24589f88-2
0.683
PET-UNK-d61f3ea6-1
0.679
ALF-EVA-07677224-10
0.673
EDJ-MED-76744c27-3
0.664
MAT-POS-4223bc15-3
0.663
ALF-EVA-07677224-2
0.661
BEN-DND-32596b04-7
0.660
MAT-POS-5cd9ea36-3
0.657
MAT-POS-4223bc15-9
0.657
MAT-POS-61f37a1a-2
0.657
MAT-POS-4223bc15-30
0.655
ALF-EVA-0e90125c-5
0.655
ALF-EVA-07677224-6
0.655
MAT-POS-4223bc15-13
0.651
ALF-EVA-07677224-1
0.649
MAT-POS-5cd9ea36-24
0.648
MAT-POS-5cd9ea36-4
0.648
MAT-POS-4223bc15-1
0.648
MAT-POS-4223bc15-6
0.648
PET-UNK-af70882d-3
0.642
MAT-POS-4223bc15-2
0.642
PET-UNK-d61f3ea6-2
0.642
MAT-POS-5cd9ea36-2
0.639
MAT-POS-4223bc15-7
0.639
PET-UNK-af70882d-2
0.636
EDJ-MED-1981ceba-4
0.636
BRU-THA-98e973b9-1
0.636
BRU-THA-d60fe444-1
0.636
MAT-POS-4223bc15-29
0.633
EDJ-MED-1981ceba-3
0.631
EDJ-MED-1981ceba-5
0.631
BEN-DND-32596b04-2
0.631
BEN-DND-32596b04-8
0.631
EDJ-MED-1981ceba-1
0.631
MAT-POS-5cd9ea36-12
0.628
MAT-POS-5cd9ea36-20
0.627
BEN-DND-32596b04-1
0.625
MAT-POS-4223bc15-11
0.625
ANN-CHE-e1757302-1
0.625
MAT-POS-5cd9ea36-11
0.625
MAT-POS-4223bc15-15
0.624
MAT-POS-4223bc15-5
0.624
MAT-POS-5cd9ea36-17
0.624
PET-UNK-d61f3ea6-4
0.623
PET-UNK-ff046148-1
0.622
MAT-POS-5cd9ea36-16
0.622
PET-UNK-615ad708-5
0.622
PET-UNK-615ad708-2
0.622
XIA-UNK-c8ef6831-1
0.614
ALP-POS-395d3f9b-1
0.614
PET-UNK-af70882d-4
0.613
EDJ-MED-76744c27-5
0.613
MAT-POS-5cd9ea36-19
0.613
EDJ-MED-7f6e5b75-1
0.613
MAT-POS-5cd9ea36-8
0.612
MAT-POS-4223bc15-8
0.611
MAT-POS-4223bc15-14
0.611
ALF-EVA-0e90125c-4
0.611
MAT-POS-5cd9ea36-10
0.611
MAT-POS-dd1fff26-2
0.611
MAT-POS-5cd9ea36-9
0.611
MAT-POS-dd1fff26-1
0.611
BEN-DND-32596b04-6
0.609
PET-UNK-d61f3ea6-3
0.607
ALF-EVA-07677224-3
0.607
PET-UNK-94036022-8
0.605
EDJ-MED-76744c27-1
0.605
XIA-UNK-284f966f-1
0.605
MAT-POS-dc2604c4-1
0.605
ALF-EVA-07677224-4
0.605
MAT-POS-5cd9ea36-1
0.605
BEN-DND-32596b04-9
0.605
PET-UNK-af70882d-1
0.605
MAT-POS-bf364d7a-5
0.605
ANN-CHE-e1757302-5
0.605
ANN-CHE-e1757302-3
0.605
DAR-DIA-5e50e037-1
0.605
EDJ-MED-4fff0a85-4
0.605
MAT-POS-e194df51-1
0.605
MAT-POS-e194df51-2
0.605
JOH-SUS-07b743f6-6
0.605
MAT-POS-bf364d7a-4
0.605
MAT-POS-bf364d7a-6
0.605
PET-UNK-94036022-1
0.605
MAT-POS-bf364d7a-3
0.605
MAT-POS-4223bc15-12
0.603
EDJ-MED-76744c27-6
0.602
MAT-POS-dc2604c4-4
0.602
PET-UNK-de87a406-1
0.602
ANN-CHE-e1757302-4
0.600
MAT-POS-dc2604c4-2
0.598
JOH-SUS-07b743f6-2
0.598