Molecular Properties | |
SMILES: | COC[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21 |
MW: | 538.11 |
Fraction sp3: | 0.31 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 129.46 |
cLogP: | 3.5 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
PET-UNK-fe71d26d-3
1.000
PET-UNK-fe71d26d-2
0.681
PET-UNK-fe71d26d-4
0.681
PET-UNK-7955f415-1
0.655
PET-UNK-7955f415-3
0.655
ALP-POS-c56c1477-3
0.550
MAT-POS-89bd6af1-1
0.550
ALP-POS-c56c1477-4
0.550
EDJ-MED-b1cef252-2
0.549
PET-UNK-6da3dcd8-8
0.549
MAT-POS-83a7b0a0-2
0.549
MAT-POS-89bd6af1-2
0.549
PET-UNK-6da3dcd8-10
0.525
TET-ENA-df1c4375-1
0.524
MAT-POS-acfe5bae-4
0.524
PET-UNK-4d432d33-8
0.517
PET-UNK-4d432d33-4
0.517
PET-UNK-6da3dcd8-9
0.516
PET-UNK-7955f415-2
0.508
PET-UNK-7955f415-4
0.508
EDJ-MED-9f4ac58c-2
0.504
LUO-POS-868e8996-5
0.500
MAT-POS-853c0ffa-2
0.500
EDJ-MED-015fb6b4-1
0.500
EDJ-MED-43f8f7d6-5
0.500
ALP-POS-e266d783-1
0.500
LUO-POS-868e8996-6
0.500
MIC-UNK-e8d6fb58-2
0.496
PET-UNK-4d432d33-3
0.492
PET-UNK-4d432d33-7
0.492
EDJ-MED-cbbe2dbb-2
0.489
PET-UNK-ad758083-4
0.488
RAL-THA-e002e396-11
0.487
RAL-THA-176e263b-1
0.487
MAT-POS-22e8b45a-3
0.487
MIK-ENA-fe164c2a-1
0.484
RAL-THA-a9c31980-7
0.484
PET-UNK-407a74a5-4
0.483
EDJ-MED-fed7ac0b-3
0.477
MAT-POS-2e8b2191-6
0.476
PET-UNK-0d6841fa-4
0.476
EDJ-MED-036ae2e9-12
0.472
RAL-THA-e002e396-2
0.463
EDJ-MED-968bafd9-1
0.461
PET-UNK-757f8bc8-5
0.460
PET-UNK-f360ae44-2
0.458
PET-UNK-f360ae44-10
0.458
PET-UNK-757f8bc8-1
0.457
MAT-POS-e194df51-1
0.457
MAT-POS-e194df51-2
0.457
MAT-POS-dc2604c4-1
0.457
EDJ-MED-82bd779b-1
0.457
PET-UNK-ad758083-1
0.456
PET-UNK-757f8bc8-7
0.456
ALP-POS-5290f14d-1
0.455
PET-UNK-9bf1291a-1
0.455
MIC-UNK-ea4eb352-2
0.455
PET-UNK-f360ae44-1
0.454
PET-UNK-f360ae44-7
0.454
PET-UNK-f360ae44-6
0.454
PET-UNK-f360ae44-8
0.454
PET-UNK-f360ae44-9
0.454
PET-UNK-f360ae44-14
0.454
PET-UNK-f360ae44-15
0.454
PET-UNK-f360ae44-16
0.454
MAT-POS-c88128cb-3
0.452
LUO-POS-e3baa4d7-1
0.452
ALP-POS-bb8a3193-6
0.452
PET-UNK-757f8bc8-3
0.452
EDJ-MED-37aac4bd-6
0.451
RAL-THA-e002e396-1
0.451
PET-UNK-f360ae44-4
0.450
PET-UNK-f360ae44-12
0.450
PET-UNK-f360ae44-3
0.450
PET-UNK-f360ae44-5
0.450
PET-UNK-f360ae44-11
0.450
PET-UNK-f360ae44-13
0.450
MAT-POS-e6dd326d-4
0.447
PET-UNK-9bf1291a-5
0.447
PET-UNK-757f8bc8-6
0.445
EDJ-MED-28ec730d-1
0.444
ALP-POS-d7944b10-3
0.444
ALP-POS-6479a3a9-1
0.444
EDJ-MED-28ec730d-2
0.444
ALP-POS-bb8a3193-7
0.443
EDJ-MED-8c98ee63-1
0.442
PET-UNK-8f269638-1
0.441
PET-UNK-8f269638-2
0.441
DAR-DIA-9f765dc6-15
0.441
DAR-DIA-9f765dc6-13
0.441
DAR-DIA-9f765dc6-14
0.441
MAT-POS-c88128cb-6
0.441
DAR-DIA-6a508060-13
0.441
PET-UNK-757f8bc8-8
0.440
RAL-THA-e002e396-5
0.440
PET-UNK-757f8bc8-2
0.438
PET-UNK-757f8bc8-11
0.438
PET-UNK-2337ec19-1
0.438
PET-UNK-2337ec19-3
0.438
PET-UNK-c0891748-5
0.438