Molecular Properties | |
SMILES: | COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)CC2C3CCC(C3)C21 |
MW: | 429.17 |
Fraction sp3: | 0.55 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 88.6 |
cLogP: | 2.5 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
ALP-POS-347519b5-1
0.520
EDJ-MED-841e0cf0-1
0.445
MIC-UNK-ea4eb352-2
0.445
EDJ-MED-670ad2ee-1
0.445
PET-UNK-9bf1291a-1
0.445
ALP-POS-5290f14d-1
0.445
MIC-UNK-ea4eb352-6
0.445
PET-UNK-6da3dcd8-2
0.435
EDJ-MED-841e0cf0-2
0.426
EDJ-MED-670ad2ee-2
0.426
MIC-UNK-ea4eb352-10
0.426
PET-UNK-ad758083-1
0.422
ALP-POS-347519b5-3
0.422
PET-UNK-757f8bc8-3
0.419
PET-UNK-757f8bc8-4
0.415
PET-UNK-6da3dcd8-1
0.407
JOH-UNI-e398da21-2
0.407
MIC-UNK-6e9f8a43-1
0.407
MAT-POS-64942dd0-4
0.407
PET-UNK-0d6841fa-1
0.407
PET-UNK-bcc8fd08-4
0.402
PET-UNK-757f8bc8-7
0.398
EDJ-MED-4f704dc9-2
0.398
MAT-POS-89bd6af1-4
0.395
MAT-POS-83a7b0a0-1
0.395
EDJ-MED-b1cef252-1
0.395
PET-UNK-757f8bc8-2
0.393
EDJ-MED-cf877e1d-2
0.393
PET-UNK-88d26eaf-1
0.393
MAT-POS-c7771779-2
0.393
MAT-POS-89e65850-1
0.393
PET-UNK-757f8bc8-1
0.390
EDJ-MED-82bd779b-1
0.388
PET-UNK-9bf1291a-5
0.388
ALP-POS-6747fa38-1
0.388
VLA-UCB-05e51b3f-1
0.388
BEN-DND-6de5dfa0-11
0.388
NIR-THE-d08c3b48-1
0.388
NAU-LAT-a5c7d7cb-1
0.388
MIC-UNK-ea4eb352-7
0.387
RAL-THA-eb6cb89c-2
0.387
EDJ-MED-4f704dc9-1
0.387
MAT-POS-89bd6af1-2
0.387
PET-UNK-6da3dcd8-5
0.387
EDJ-MED-b1cef252-2
0.387
PET-UNK-6da3dcd8-8
0.387
MAT-POS-83a7b0a0-2
0.387
PET-UNK-4d432d33-3
0.387
PET-UNK-4d432d33-7
0.387
PET-UNK-ad758083-2
0.385
KAD-UNI-8a629cb0-1
0.385
KAD-UNI-8a629cb0-36
0.385
MAT-POS-dd3ad2b5-4
0.384
MAT-POS-24589f88-2
0.384
BEN-DND-a02b439d-13
0.384
MAT-POS-24589f88-3
0.384
MAT-POS-de59a476-2
0.382
PET-UNK-757f8bc8-11
0.382
PET-UNK-022eab87-2
0.382
DAR-DIA-6a508060-11
0.381
PET-UNK-757f8bc8-8
0.381
EDJ-MED-6d9ff7d0-9
0.381
PET-UNK-1abb40f2-3
0.381
PET-UNK-1abb40f2-1
0.381
MAT-POS-932d1078-3
0.381
PET-UNK-9bf1291a-3
0.381
EDJ-MED-37aac4bd-4
0.381
BEN-DND-a02b439d-12
0.381
MAT-POS-932d1078-2
0.381
PET-UNK-757f8bc8-12
0.380
MIC-UNK-37660950-3
0.380
RAL-THA-eb6cb89c-1
0.380
PET-UNK-6da3dcd8-4
0.379
VLA-UNK-9a7dc93f-7
0.379
MIC-UNK-37660950-4
0.378
MIC-UNK-06e5f114-4
0.378
RAL-THA-2d450e86-4
0.378
EDJ-MED-211392e3-1
0.377
MAT-POS-f9802937-1
0.377
MIC-UNK-ea4eb352-1
0.377
PET-UNK-757f8bc8-6
0.377
MIC-UNK-06e5f114-3
0.377
EDJ-MED-139368ae-3
0.376
ALP-POS-d7944b10-5
0.376
KAD-UNI-8a629cb0-44
0.376
DAR-DIA-9f765dc6-17
0.375
PET-UNK-4d432d33-8
0.375
PET-UNK-4d432d33-4
0.375
MAK-UNK-919546f0-5
0.375
DAR-DIA-9f765dc6-16
0.375
DAR-DIA-9f765dc6-18
0.375
MIC-UNK-ea4eb352-8
0.375
MIC-UNK-ea4eb352-4
0.375
PET-UNK-0d6841fa-4
0.374
PET-UNK-1abb40f2-2
0.374
PET-UNK-1abb40f2-4
0.374
MAT-POS-c7771779-1
0.373
PET-UNK-ad758083-4
0.372
MIC-UNK-ea4eb352-5
0.372
VLA-UNK-a5257d84-1
0.372