Molecular Properties | |
SMILES: | CN1C[C@@](OCCS(C)(=O)=O)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O |
MW: | 487.1 |
Fraction sp3: | 0.26 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 105.67 |
cLogP: | 2.87 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
PET-UNK-ad758083-4
0.842
PET-UNK-0d6841fa-1
0.667
PET-UNK-0d6841fa-3
0.654
PET-UNK-0d6841fa-2
0.636
PET-UNK-0d6841fa-6
0.611
PET-UNK-4d432d33-8
0.582
PET-UNK-4d432d33-3
0.582
PET-UNK-4d432d33-7
0.582
PET-UNK-4d432d33-4
0.582
PET-UNK-ad758083-1
0.582
PET-UNK-0d6841fa-5
0.580
PET-UNK-4880b143-1
0.577
EDJ-MED-015fb6b4-1
0.577
PET-UNK-407a74a5-4
0.575
PET-UNK-ad758083-2
0.561
PET-UNK-ad758083-3
0.559
PET-UNK-e9bc7c59-10
0.548
PET-UNK-f360ae44-1
0.547
PET-UNK-f360ae44-6
0.547
PET-UNK-f360ae44-14
0.547
PET-UNK-f360ae44-9
0.547
PET-UNK-fe31e24a-7
0.545
PET-UNK-f360ae44-3
0.542
PET-UNK-f360ae44-11
0.542
PET-UNK-0d6841fa-7
0.536
PET-UNK-fe31e24a-8
0.536
PET-UNK-e9bc7c59-11
0.534
PET-UNK-f360ae44-15
0.534
PET-UNK-f360ae44-7
0.534
PET-UNK-f360ae44-8
0.534
PET-UNK-f360ae44-16
0.534
PET-UNK-f360ae44-4
0.529
PET-UNK-f360ae44-12
0.529
PET-UNK-f360ae44-13
0.529
PET-UNK-f360ae44-5
0.529
PET-UNK-f360ae44-2
0.525
PET-UNK-f360ae44-10
0.525
ALP-POS-f1807566-3
0.523
PET-UNK-e9bc7c59-12
0.521
MIC-UNK-ea4eb352-2
0.514
PET-UNK-9bf1291a-1
0.514
ALP-POS-5290f14d-1
0.514
PET-UNK-7955f415-1
0.513
PET-UNK-7955f415-3
0.513
EDJ-MED-e9a22d5d-2
0.513
EDJ-MED-43f8f7d6-5
0.509
MAT-POS-853c0ffa-2
0.509
LUO-POS-868e8996-5
0.509
LUO-POS-868e8996-6
0.509
ALP-POS-e266d783-1
0.509
PET-UNK-3bb57da2-1
0.509
PET-UNK-1abb40f2-2
0.505
PET-UNK-1abb40f2-4
0.505
PET-UNK-5d7c542f-3
0.500
PET-UNK-5d7c542f-4
0.500
MAT-POS-89bd6af1-4
0.500
MAT-POS-83a7b0a0-1
0.500
EDJ-MED-b1cef252-1
0.500
PET-UNK-0cc03aae-3
0.496
PET-UNK-757f8bc8-3
0.496
MAT-POS-f9802937-1
0.495
PET-UNK-7955f415-2
0.492
PET-UNK-7955f415-4
0.492
MIC-UNK-e8d6fb58-2
0.491
PET-UNK-bcc8fd08-4
0.491
PET-UNK-0cc03aae-4
0.488
PET-UNK-ad758083-5
0.487
PET-UNK-3bb57da2-3
0.487
MAT-POS-89e65850-1
0.486
PET-UNK-1b92fa34-5
0.486
PET-UNK-9bf1291a-3
0.486
MAT-POS-c7771779-2
0.486
PET-UNK-88d26eaf-1
0.483
EDJ-MED-cf877e1d-2
0.483
RAL-THA-a9c31980-7
0.479
PET-UNK-757f8bc8-4
0.479
ED_-GRI-5b13fbe2-72
0.478
PET-UNK-9bf1291a-5
0.478
RAL-THA-58fba2bc-4
0.478
MAT-POS-2e8b2191-5
0.477
PET-UNK-022eab87-2
0.477
PET-UNK-fe71d26d-1
0.476
PET-UNK-fe71d26d-3
0.476
PET-UNK-5d7c542f-5
0.475
EDJ-MED-ce467fd5-3
0.475
PET-UNK-824b5c6a-2
0.474
CHO-MSK-5891c1ff-3
0.472
EDJ-MED-b1cef252-2
0.472
MAT-POS-89bd6af1-2
0.472
PET-UNK-6da3dcd8-8
0.472
MAT-POS-83a7b0a0-2
0.472
ED_-GRI-5b13fbe2-48
0.471
DAR-DIA-9f765dc6-14
0.471
DAR-DIA-9f765dc6-15
0.471
MIC-UNK-54748b58-2
0.471
DAR-DIA-9f765dc6-13
0.471
MAT-POS-83f73d0a-3
0.468
PET-UNK-fe71d26d-2
0.468
PET-UNK-fe71d26d-4
0.468
PET-UNK-757f8bc8-2
0.467