Molecule Details
| Molecular Properties | |
| SMILES: | CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)C1 |
| MW: | 545.13 |
| Fraction sp3: | 0.32 |
| HBA: | 6 |
| HBD: | 2 |
| Rotatable Bonds: | 5 |
| TPSA: | 111.71 |
| cLogP: | 2.64 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
Hetero_hetero
PET-UNK-c6bcc80b-12
1.000
MAT-POS-b4d6b7fc-7
0.739
MIK-ENA-4bb8c98f-1
0.700
LUO-POS-b4dec3be-1
0.700
LUO-POS-b4dec3be-2
0.700
MIK-ENA-610c7cf9-1
0.700
MAT-POS-b4d6b7fc-5
0.700
MAT-POS-ddfe83c6-6
0.694
PET-UNK-c6bcc80b-6
0.687
PET-UNK-c6bcc80b-13
0.687
EDJ-MED-8bb691af-4
0.676
MAT-POS-c7726e07-6
0.676
LUO-POS-868e8996-11
0.676
MAT-POS-c7726e07-5
0.676
LUO-POS-868e8996-12
0.676
MAT-POS-38eb6498-5
0.673
PET-UNK-c6bcc80b-4
0.667
PET-UNK-c6bcc80b-11
0.667
EDJ-MED-b6c6ee2b-2
0.658
PET-UNK-df7eb4e6-1
0.603
PET-UNK-df7eb4e6-5
0.603
MAT-POS-1d5ab790-2
0.603
MAT-POS-b4d6b7fc-6
0.603
MAT-POS-38eb6498-3
0.600
EDJ-MED-b6c6ee2b-1
0.600
MIK-ENA-f73d8b60-1
0.588
MIK-ENA-1494235a-1
0.585
MIK-ENA-4ed700b1-1
0.585
MIK-ENA-4a1c9a78-1
0.585
LUO-POS-e1dab717-19
0.584
EDJ-MED-6b23330e-5
0.580
MAT-POS-e75f6e44-4
0.580
ALP-POS-133e7cd9-1
0.578
MAT-POS-69786b79-3
0.576
MAT-POS-e75f6e44-7
0.575
MAT-POS-e75f6e44-18
0.574
BRU-THA-ae0174a8-1
0.571
MAT-POS-69786b79-2
0.571
ALP-POS-ecbed2ba-14
0.571
EDJ-MED-6b23330e-6
0.570
MAT-POS-e75f6e44-6
0.570
MIK-UNK-1619f2e2-1
0.568
EDJ-MED-705e09b8-1
0.568
MIK-UNK-122557fa-1
0.568
EDJ-MED-4cb9dd84-3
0.567
EDJ-MED-6b23330e-2
0.567
EDJ-MED-6b23330e-7
0.567
MAT-POS-e75f6e44-2
0.567
EDJ-MED-6b23330e-1
0.567
EDJ-MED-6b23330e-4
0.562
EDJ-MED-40e596c8-1
0.559
MAT-POS-e75f6e44-5
0.558
MAT-POS-566864e2-2
0.558
MAT-POS-e75f6e44-1
0.558
ALP-POS-ecbed2ba-12
0.558
MAT-POS-566864e2-1
0.558
MAT-POS-e75f6e44-15
0.557
MAT-POS-e75f6e44-19
0.557
MAT-POS-e75f6e44-16
0.556
ALP-POS-c3a90b22-6
0.555
MAT-POS-e75f6e44-3
0.554
MAT-POS-e75f6e44-10
0.553
EDJ-MED-33064c06-16
0.553
MAT-POS-e75f6e44-14
0.553
VLA-UNK-5d8210f0-2
0.550
MAT-POS-e75f6e44-17
0.549
MAT-POS-e75f6e44-20
0.548
MAT-POS-e75f6e44-12
0.545
MAT-POS-e75f6e44-13
0.545
MAT-POS-69786b79-4
0.545
MAT-POS-e75f6e44-8
0.544
MAT-POS-e75f6e44-21
0.544
MAT-POS-e75f6e44-9
0.544
MAT-POS-e75f6e44-11
0.540
EDJ-MED-6b23330e-3
0.540
MIK-ENA-26b331e0-1
0.525
PET-UNK-eeb64427-1
0.525
PET-UNK-eeb64427-4
0.525
MIK-ENA-30ee93be-1
0.519
ALP-POS-afe0272e-1
0.517
VLA-UNK-5d8210f0-1
0.516
MIK-ENA-9eb8d9fb-1
0.516
LUO-POS-e1dab717-9
0.512
EDJ-MED-40e596c8-3
0.504
EDJ-MED-7587a9ee-3
0.500
LUO-POS-ed2cfb03-2
0.500
EDJ-MED-40e596c8-2
0.500
VLA-UNK-3bd6fc51-1
0.500
MAT-POS-566864e2-3
0.496
MAT-POS-566864e2-4
0.496
LUO-POS-e1dab717-3
0.496
LUO-POS-e1dab717-17
0.496
MAT-POS-69786b79-1
0.496
MAT-POS-576f7758-1
0.496
ALP-POS-ecbed2ba-7
0.496
LUO-POS-e1dab717-1
0.496
ALP-POS-c3a90b22-7
0.492
ALP-POS-c3a90b22-4
0.488
ALP-POS-c3a90b22-2
0.488
MAT-POS-853c0ffa-21
0.484