Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC(=O)[C@@H]2C[C@H]2O)Cc2ccc(Cl)cc21 |
MW: | 499.1 |
Fraction sp3: | 0.29 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 116.67 |
cLogP: | 2.71 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
Hetero_hetero
MAT-POS-e194df51-1
ANN-CHE-e1757302-1
0.842
MAT-POS-4223bc15-6
0.785
MAT-POS-4223bc15-5
0.771
BRU-THA-d60fe444-1
0.768
PET-UNK-af70882d-4
0.755
PET-UNK-615ad708-2
0.747
PET-UNK-ff046148-1
0.747
PET-UNK-615ad708-5
0.747
MAT-POS-5cd9ea36-24
0.745
EDJ-MED-76744c27-3
0.745
PET-UNK-af70882d-3
0.737
EDJ-MED-7f6e5b75-1
0.737
EDJ-MED-76744c27-5
0.737
ALF-EVA-0e90125c-4
0.733
MAT-POS-5cd9ea36-9
0.733
MAT-POS-4223bc15-14
0.733
ANN-CHE-e1757302-2
0.733
PET-UNK-af70882d-2
0.730
PET-UNK-de87a406-1
0.723
EDJ-MED-76744c27-6
0.723
MAT-POS-dc2604c4-4
0.723
ALP-POS-395d3f9b-1
0.718
MAT-POS-24589f88-3
0.716
MAT-POS-24589f88-2
0.716
MAT-POS-dd3ad2b5-4
0.716
EDJ-MED-4fff0a85-2
0.716
MAT-POS-5cd9ea36-10
0.716
MAT-POS-5cd9ea36-11
0.716
MAT-POS-dd1fff26-1
0.716
MAT-POS-dd1fff26-2
0.716
MAT-POS-4223bc15-4
0.716
ALF-EVA-0e90125c-6
0.714
ALF-EVA-07677224-9
0.712
MAT-POS-4223bc15-3
0.711
MAT-POS-bf364d7a-5
0.709
EDJ-MED-76744c27-1
0.709
MAT-POS-5cd9ea36-1
0.709
MAT-POS-e194df51-1
0.709
MAT-POS-e194df51-2
0.709
JOH-SUS-07b743f6-6
0.709
MAT-POS-bf364d7a-3
0.709
MAT-POS-bf364d7a-4
0.709
PET-UNK-94036022-1
0.709
PET-UNK-94036022-8
0.709
MAT-POS-bf364d7a-6
0.709
PET-UNK-af70882d-1
0.709
XIA-UNK-284f966f-1
0.709
EDJ-MED-4fff0a85-4
0.709
ANN-CHE-e1757302-5
0.709
MAT-POS-dc2604c4-1
0.709
JOH-SUS-07b743f6-1
0.705
MAT-POS-4223bc15-2
0.704
MAT-POS-5cd9ea36-19
0.703
EDJ-MED-76744c27-2
0.702
EDJ-MED-76744c27-7
0.702
MAT-POS-5cd9ea36-12
0.702
ANN-CHE-e1757302-4
0.702
XIA-UNK-c8ef6831-1
0.702
MAT-POS-4223bc15-15
0.700
MAT-POS-777f5926-3
0.698
MAT-POS-dc2604c4-3
0.698
MAT-POS-777f5926-4
0.698
ALP-POS-07e1ed01-1
0.698
MAT-POS-4223bc15-13
0.697
MAT-POS-5cd9ea36-16
0.696
JOH-SUS-07b743f6-3
0.695
MAT-POS-bf364d7a-7
0.695
MAT-POS-bf364d7a-8
0.695
ALF-EVA-07677224-7
0.695
EDJ-MED-76744c27-4
0.695
MAT-POS-4223bc15-1
0.694
BEN-DND-32596b04-7
0.690
EDJ-MED-4fff0a85-3
0.689
MAT-POS-bf364d7a-2
0.689
MAT-POS-bf364d7a-1
0.689
MAT-POS-4223bc15-12
0.689
PET-UNK-d61f3ea6-2
0.687
MAT-POS-4223bc15-7
0.683
MAT-POS-5cd9ea36-17
0.683
EDJ-MED-4fff0a85-1
0.682
JOH-SUS-07b743f6-2
0.682
MAT-POS-5cd9ea36-8
0.682
MAT-POS-dc2604c4-2
0.682
BRU-THA-98e973b9-1
0.680
MAT-POS-5cd9ea36-23
0.676
MAT-POS-5cd9ea36-5
0.676
ALP-POS-07e1ed01-2
0.676
ALF-EVA-0e90125c-7
0.676
EDJ-MED-1981ceba-2
0.673
MAT-POS-5cd9ea36-20
0.670
MAT-POS-4223bc15-9
0.670
MAT-POS-61f37a1a-2
0.670
MAT-POS-5cd9ea36-2
0.667
MAT-POS-5cd9ea36-22
0.667
MAT-POS-4223bc15-10
0.667
MAT-POS-4223bc15-29
0.660
MAT-POS-5cd9ea36-4
0.660
PET-UNK-d61f3ea6-1
0.660
MAT-POS-5cd9ea36-6
0.658
MAT-POS-bf364d7a-9
0.658