Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCNCC2)Cc2ccc(Cl)cc21 |
MW: | 485.13 |
Fraction sp3: | 0.3 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 94.64 |
cLogP: | 2.58 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
EDJ-MED-1981ceba-2
0.846
PET-UNK-d61f3ea6-1
0.828
BEN-DND-32596b04-2
0.802
EDJ-MED-1981ceba-1
0.802
EDJ-MED-1981ceba-5
0.802
BEN-DND-32596b04-7
0.787
MAT-POS-4223bc15-11
0.758
EDJ-MED-1981ceba-4
0.755
BEN-DND-32596b04-8
0.747
EDJ-MED-1981ceba-3
0.747
PET-UNK-d61f3ea6-4
0.735
MAT-POS-24589f88-3
0.723
MAT-POS-24589f88-2
0.723
MAT-POS-dd3ad2b5-4
0.723
MAT-POS-4223bc15-6
0.719
MAT-POS-4223bc15-2
0.711
MAT-POS-4223bc15-15
0.707
BRU-THA-98e973b9-1
0.704
MAT-POS-4223bc15-1
0.701
MAT-POS-4223bc15-3
0.701
MAT-POS-4223bc15-16
0.698
PET-UNK-d61f3ea6-2
0.694
MAT-POS-4223bc15-13
0.687
BRU-THA-d60fe444-1
0.687
MAT-POS-5cd9ea36-24
0.683
PET-UNK-af70882d-3
0.676
PET-UNK-af70882d-4
0.676
EDJ-MED-7f6e5b75-1
0.676
MAT-POS-4223bc15-9
0.676
MAT-POS-61f37a1a-2
0.676
MAT-POS-5cd9ea36-18
0.676
MAT-POS-5cd9ea36-17
0.673
MAT-POS-4223bc15-7
0.673
MAT-POS-4223bc15-5
0.673
MAT-POS-5cd9ea36-2
0.673
MAT-POS-4223bc15-14
0.673
PET-UNK-af70882d-2
0.670
PET-UNK-615ad708-2
0.670
PET-UNK-615ad708-5
0.670
ALF-EVA-07677224-3
0.670
MAT-POS-5cd9ea36-16
0.670
PET-UNK-ff046148-1
0.670
MAT-POS-4223bc15-29
0.667
EDJ-MED-76744c27-3
0.667
XIA-UNK-50bd045a-1
0.667
MAT-POS-5cd9ea36-4
0.667
MAT-POS-4223bc15-31
0.660
EDJ-MED-76744c27-5
0.660
MAT-POS-5cd9ea36-3
0.660
MAT-POS-5cd9ea36-19
0.660
MAT-POS-5cd9ea36-20
0.660
ALP-POS-07e1ed01-1
0.657
MAT-POS-dc2604c4-3
0.657
MAT-POS-777f5926-3
0.657
MAT-POS-777f5926-4
0.657
ALF-EVA-0e90125c-4
0.657
MAT-POS-4223bc15-30
0.657
JOH-SUS-07b743f6-5
0.657
JOH-SUS-07b743f6-7
0.657
ALF-EVA-07677224-8
0.654
ALF-EVA-07677224-9
0.654
VLA-UNK-5b0345c3-3
0.654
BEN-DND-32596b04-6
0.654
PET-UNK-d61f3ea6-3
0.654
ALF-EVA-0e90125c-8
0.651
BEN-DND-32596b04-9
0.651
MAT-POS-e194df51-2
0.651
MAT-POS-dc2604c4-1
0.651
ANN-CHE-e1757302-3
0.651
BEN-DND-32596b04-3
0.651
MAT-POS-5cd9ea36-23
0.651
MAT-POS-e194df51-1
0.651
JOH-SUS-07b743f6-4
0.651
XIA-UNK-284f966f-1
0.651
PET-UNK-94036022-1
0.651
PET-UNK-94036022-8
0.651
BEN-DND-32596b04-4
0.648
JOH-SUS-07b743f6-1
0.648
EDJ-MED-76744c27-6
0.648
MAT-POS-dc2604c4-4
0.648
ALF-EVA-07677224-2
0.648
PET-UNK-de87a406-1
0.648
ALF-EVA-07677224-10
0.645
ALF-EVA-07677224-5
0.645
ANN-CHE-e1757302-4
0.645
ALF-EVA-0e90125c-3
0.645
MAT-POS-4223bc15-10
0.642
ALF-EVA-07677224-6
0.642
MAT-POS-4223bc15-4
0.642
MAT-POS-4223bc15-8
0.642
MAT-POS-5cd9ea36-9
0.642
ANN-CHE-e1757302-1
0.642
ANN-CHE-e1757302-2
0.642
BEN-DND-32596b04-5
0.642
ALF-EVA-0e90125c-5
0.642
EDJ-MED-4fff0a85-2
0.642
MAT-POS-5cd9ea36-10
0.642
MAT-POS-5cd9ea36-11
0.642
MAT-POS-dd1fff26-1
0.642
MAT-POS-dd1fff26-2
0.642