Molecule Details
| Molecular Properties | |
| SMILES: | N#C[C@]1C[C@]1S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1 |
| MW: | 490.09 |
| Fraction sp3: | 0.24 |
| HBA: | 5 |
| HBD: | 0 |
| Rotatable Bonds: | 3 |
| TPSA: | 94.37 |
| cLogP: | 3.74 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
C, N, O, P and S atoms in unusual valence states
Hetero_hetero
EDJ-MED-8bb691af-6
EDJ-MED-7587a9ee-3
0.724
LUO-POS-ed2cfb03-2
0.720
EDJ-MED-accc2c4d-4
0.718
EDJ-MED-accc2c4d-3
0.718
ALP-POS-ecbed2ba-20
0.710
EDJ-MED-accc2c4d-1
0.705
ALP-POS-ecbed2ba-13
0.701
MIK-ENA-5d9157e9-1
0.698
EDJ-MED-8bb691af-6
0.698
ALP-POS-ecbed2ba-9
0.698
MIK-ENA-5d9157e9-2
0.698
ALP-POS-ecbed2ba-4
0.698
ALP-POS-ecbed2ba-17
0.692
ALP-POS-ecbed2ba-8
0.685
LUO-POS-ed2cfb03-1
0.676
PET-UNK-94036022-9
0.673
PET-UNK-94036022-2
0.673
ALP-POS-ecbed2ba-15
0.673
ALP-POS-ecbed2ba-22
0.673
ALP-POS-ecbed2ba-16
0.673
ALP-POS-ecbed2ba-3
0.670
ALP-POS-ecbed2ba-18
0.670
PET-UNK-94036022-3
0.670
PET-UNK-94036022-10
0.670
EDJ-MED-3707c4bc-1
0.670
EDJ-MED-3707c4bc-2
0.670
EDJ-MED-4138fde9-7
0.667
ALP-POS-ecbed2ba-11
0.664
ALP-POS-ecbed2ba-5
0.661
EDJ-MED-4138fde9-8
0.657
ALP-POS-ecbed2ba-10
0.657
ALP-POS-ecbed2ba-19
0.651
VLA-UNK-61877630-10
0.645
ALP-POS-ecbed2ba-6
0.645
EDJ-MED-5cd3920d-5
0.645
EDJ-MED-5cd3920d-6
0.645
ALP-POS-ecbed2ba-2
0.643
EDJ-MED-4138fde9-9
0.640
ALP-POS-ecbed2ba-1
0.640
ALP-POS-ecbed2ba-21
0.634
ALP-POS-c3a90b22-7
0.622
EDJ-MED-40e596c8-1
0.615
LUO-POS-e1dab717-19
0.613
EDJ-MED-7587a9ee-2
0.613
EDJ-MED-40e596c8-2
0.602
ALP-POS-ecbed2ba-14
0.598
VLA-UNK-3bd6fc51-1
0.593
ALP-POS-133e7cd9-2
0.591
EDJ-MED-cc48ee33-3
0.589
EDJ-MED-8bb691af-4
0.587
LUO-POS-868e8996-11
0.587
MAT-POS-c7726e07-5
0.587
MAT-POS-c7726e07-6
0.587
LUO-POS-868e8996-12
0.587
ALP-POS-ecbed2ba-7
0.586
MAT-POS-69786b79-1
0.586
MAT-POS-576f7758-1
0.586
LUO-POS-e1dab717-1
0.586
MAT-POS-566864e2-3
0.586
MAT-POS-566864e2-4
0.586
EDJ-MED-cc48ee33-4
0.584
MAT-POS-69786b79-4
0.583
ALP-POS-c3a90b22-6
0.580
MAT-POS-e75f6e44-11
0.578
EDJ-MED-6b23330e-3
0.576
EDJ-MED-cc48ee33-5
0.574
ALP-POS-ecbed2ba-12
0.570
MAT-POS-566864e2-1
0.570
MAT-POS-566864e2-2
0.570
MAT-POS-e75f6e44-1
0.570
PET-UNK-aa57768f-2
0.569
PET-UNK-aa57768f-8
0.569
MAT-POS-69786b79-3
0.561
ALP-POS-c3a90b22-2
0.561
MAT-POS-e75f6e44-17
0.560
VLA-UNK-61877630-8
0.559
MAT-POS-be048f2c-5
0.559
VLA-UNK-e334495f-2
0.559
MAT-POS-be048f2c-6
0.559
MAT-POS-be048f2c-7
0.559
MIK-ENA-1494235a-1
0.557
MIK-ENA-4ed700b1-1
0.557
BRU-THA-ae0174a8-1
0.557
MAT-POS-69786b79-2
0.557
EDJ-MED-b6c6ee2b-4
0.557
MIK-ENA-4a1c9a78-1
0.557
MAT-POS-e75f6e44-5
0.557
MAT-POS-e75f6e44-6
0.556
MAT-POS-e75f6e44-13
0.556
MAT-POS-be048f2c-8
0.555
EDJ-MED-6b23330e-1
0.552
EDJ-MED-6b23330e-7
0.552
PET-UNK-7e9559de-1
0.552
PET-UNK-7e9559de-4
0.552
MAT-POS-96396902-1
0.552
EDJ-MED-6b23330e-2
0.552
MAT-POS-e75f6e44-4
0.552
EDJ-MED-6b23330e-5
0.552
MAT-POS-e75f6e44-2
0.552
MAT-POS-e75f6e44-3
0.552