Molecular Properties | |
SMILES: | C#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1 |
MW: | 479.11 |
Fraction sp3: | 0.28 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 79.37 |
cLogP: | 4.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
Hetero_hetero
triple_bond
PET-UNK-94036022-8
1.000
PET-UNK-94036022-1
1.000
MAT-POS-dc2604c4-1
0.872
MAT-POS-e194df51-1
0.872
MAT-POS-e194df51-2
0.872
MAT-POS-4223bc15-12
0.827
PET-UNK-615ad708-2
0.821
PET-UNK-ff046148-1
0.821
PET-UNK-615ad708-5
0.821
JOH-SUS-07b743f6-3
0.816
MAT-POS-5cd9ea36-5
0.810
MAT-POS-dd1fff26-2
0.804
MAT-POS-5cd9ea36-9
0.804
MAT-POS-5cd9ea36-10
0.804
MAT-POS-dd1fff26-1
0.804
MAT-POS-dc2604c4-3
0.800
ALP-POS-07e1ed01-1
0.800
MAT-POS-777f5926-4
0.800
MAT-POS-777f5926-3
0.800
ALP-POS-07e1ed01-2
0.792
ALP-POS-395d3f9b-1
0.788
XIA-UNK-c8ef6831-1
0.788
MAT-POS-bf364d7a-9
0.786
MAT-POS-bf364d7a-10
0.786
MAT-POS-5cd9ea36-6
0.786
MAT-POS-4223bc15-6
0.785
MAT-POS-dc2604c4-2
0.782
ALF-EVA-07677224-7
0.780
EDJ-MED-76744c27-4
0.780
MAT-POS-bf364d7a-7
0.780
MAT-POS-bf364d7a-8
0.780
MAT-POS-bf364d7a-11
0.779
MAT-POS-5cd9ea36-7
0.779
MAT-POS-bf364d7a-12
0.779
JOH-SUS-07b743f6-6
0.778
BRU-THA-d60fe444-1
0.768
MAT-POS-5cd9ea36-8
0.765
ALF-EVA-07677224-9
0.762
PET-UNK-af70882d-4
0.755
JOH-SUS-07b743f6-1
0.755
MAT-POS-bf364d7a-2
0.755
EDJ-MED-4fff0a85-3
0.755
MAT-POS-bf364d7a-1
0.755
MAT-POS-4223bc15-5
0.753
JOH-SUS-07b743f6-2
0.748
PET-UNK-af70882d-2
0.747
EDJ-MED-76744c27-3
0.745
MAT-POS-5cd9ea36-24
0.745
EDJ-MED-76744c27-5
0.737
PET-UNK-af70882d-3
0.737
EDJ-MED-7f6e5b75-1
0.737
MAT-POS-5cd9ea36-12
0.735
ANN-CHE-e1757302-1
0.733
MAT-POS-5cd9ea36-11
0.733
MAT-POS-bf364d7a-4
0.725
EDJ-MED-4fff0a85-4
0.725
MAT-POS-bf364d7a-3
0.725
MAT-POS-dc2604c4-4
0.723
EDJ-MED-76744c27-6
0.723
PET-UNK-de87a406-1
0.723
ANN-CHE-e1757302-4
0.718
MAT-POS-24589f88-3
0.716
MAT-POS-24589f88-2
0.716
MAT-POS-dd3ad2b5-4
0.716
MAT-POS-4223bc15-14
0.716
ALF-EVA-0e90125c-4
0.716
EDJ-MED-4fff0a85-2
0.716
ANN-CHE-e1757302-2
0.716
MAT-POS-4223bc15-4
0.716
MAT-POS-bf364d7a-6
0.709
MAT-POS-bf364d7a-5
0.709
PET-UNK-af70882d-1
0.709
EDJ-MED-76744c27-1
0.709
MAT-POS-5cd9ea36-1
0.709
ANN-CHE-e1757302-5
0.709
ANN-CHE-e1757302-3
0.709
PET-UNK-d61f3ea6-2
0.704
EDJ-MED-76744c27-2
0.702
EDJ-MED-76744c27-7
0.702
EDJ-MED-be9e6f63-4
0.696
PET-UNK-d61f3ea6-3
0.696
EDJ-MED-7889e8da-4
0.696
MAT-POS-4223bc15-1
0.694
MAT-POS-4223bc15-3
0.694
PET-UNK-d61f3ea6-1
0.693
BEN-DND-32596b04-7
0.690
EDJ-MED-1981ceba-2
0.690
BRU-THA-4b053743-1
0.689
ALP-POS-c56c1477-1
0.689
MAT-POS-4223bc15-2
0.687
MAT-POS-5cd9ea36-17
0.683
ALF-EVA-0e90125c-6
0.682
EDJ-MED-4fff0a85-1
0.682
MAT-POS-4223bc15-13
0.680
BRU-THA-98e973b9-1
0.680
MAT-POS-b4d6b7fc-9
0.679
MAT-POS-81ae2990-9
0.679
ALF-EVA-0e90125c-7
0.676
EDJ-MED-7889e8da-2
0.673
EDJ-MED-be9e6f63-2
0.673