Molecular Properties | |
SMILES: | C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21 |
MW: | 504.1 |
Fraction sp3: | 0.27 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 103.16 |
cLogP: | 3.85 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
Hetero_hetero
triple_bond
PET-UNK-6da3dcd8-19
0.781
PET-UNK-757f8bc8-9
0.750
PET-UNK-757f8bc8-12
0.745
PET-UNK-757f8bc8-11
0.740
MAT-POS-89bd6af1-1
0.731
ALP-POS-c56c1477-4
0.731
PET-UNK-6da3dcd8-1
0.717
PET-UNK-6da3dcd8-10
0.714
PET-UNK-757f8bc8-10
0.710
PET-UNK-6da3dcd8-3
0.696
EDJ-MED-b1cef252-2
0.694
PET-UNK-6da3dcd8-8
0.694
MAT-POS-83a7b0a0-2
0.694
MAT-POS-89bd6af1-2
0.694
PET-UNK-6da3dcd8-6
0.670
PET-UNK-fe71d26d-2
0.658
PET-UNK-fe71d26d-4
0.658
MAT-POS-dc2604c4-1
0.584
MAT-POS-e194df51-1
0.584
MAT-POS-e194df51-2
0.584
PET-UNK-6da3dcd8-20
0.559
EDJ-MED-82bd779b-1
0.557
XIA-UNK-284f966f-1
0.557
PET-UNK-94036022-1
0.557
PET-UNK-94036022-8
0.557
MAT-POS-4223bc15-12
0.556
PET-UNK-407a74a5-2
0.551
PET-UNK-6da3dcd8-11
0.549
PET-UNK-757f8bc8-5
0.548
MAT-POS-5cd9ea36-5
0.546
PET-UNK-6da3dcd8-18
0.541
PET-UNK-757f8bc8-8
0.540
PET-UNK-757f8bc8-3
0.539
MIK-ENA-f156d06e-1
0.538
MAT-POS-c2d406ed-1
0.538
PET-UNK-6da3dcd8-13
0.534
EDJ-MED-036ae2e9-12
0.534
MAT-POS-5cd9ea36-6
0.533
MAT-POS-bf364d7a-9
0.533
MAT-POS-bf364d7a-10
0.533
PET-UNK-757f8bc8-7
0.530
LUO-POS-868e8996-10
0.529
MAT-POS-1bed62cf-1
0.529
LUO-POS-868e8996-9
0.529
PET-UNK-757f8bc8-1
0.529
MAT-POS-bf364d7a-11
0.528
MAT-POS-bf364d7a-12
0.528
MAT-POS-5cd9ea36-7
0.528
PET-UNK-6da3dcd8-16
0.525
PET-UNK-407a74a5-4
0.523
PET-UNK-757f8bc8-4
0.521
ALP-POS-ecbed2ba-4
0.521
EDJ-MED-8bb691af-6
0.521
MIK-ENA-5d9157e9-1
0.521
MIK-ENA-5d9157e9-2
0.521
JOH-SUS-07b743f6-3
0.521
ALP-POS-07e1ed01-2
0.521
MIC-UNK-ea4eb352-2
0.518
PET-UNK-9bf1291a-1
0.518
ALP-POS-5290f14d-1
0.518
EDJ-MED-e9a22d5d-2
0.517
EDJ-MED-8bb691af-2
0.517
ALP-POS-01611061-2
0.517
LUO-POS-f7b1afe6-1
0.517
ALP-POS-01611061-3
0.517
MIK-ENA-be04d1d4-1
0.516
MIK-ENA-e143773d-1
0.516
MIK-ENA-edcfce18-1
0.516
MIK-ENA-0547b12c-1
0.516
MAT-POS-50a80394-2
0.516
LUO-POS-e1dab717-15
0.516
PET-UNK-fe71d26d-1
0.516
PET-UNK-fe71d26d-3
0.516
BRU-THA-4b053743-1
0.513
ALP-POS-c56c1477-1
0.513
MAT-POS-dc2604c4-3
0.512
ALP-POS-07e1ed01-1
0.512
MAT-POS-777f5926-3
0.512
MAT-POS-777f5926-4
0.512
LUO-POS-5857a86a-2
0.512
MAT-POS-c2d406ed-3
0.512
PET-UNK-143b31ee-1
0.512
PET-UNK-143b31ee-4
0.512
PET-UNK-143b31ee-2
0.512
PET-UNK-143b31ee-5
0.512
LUO-POS-e1dab717-16
0.512
PET-UNK-6da3dcd8-2
0.509
PET-UNK-757f8bc8-2
0.508
EDJ-MED-7e491f08-1
0.508
EDJ-MED-a12e3a20-1
0.508
ALP-POS-133e7cd9-2
0.508
PET-UNK-143b31ee-3
0.508
PET-UNK-143b31ee-6
0.508
LUO-POS-eaf50f21-3
0.508
PET-UNK-ad758083-1
0.504
PET-UNK-757f8bc8-6
0.504
MAT-POS-50a80394-1
0.504
MIK-ENA-99706bb8-1
0.504
MIK-ENA-17e27e9c-1
0.504
MIK-ENA-623fe2a6-1
0.504