Molecular Properties | |
SMILES: | COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCNc2cc(F)c(Cl)cc21 |
MW: | 463.08 |
Fraction sp3: | 0.24 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 97.39 |
cLogP: | 3.73 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MIC-UNK-ea4eb352-11
0.723
ALP-POS-fe871b40-12
0.723
NIR-THE-3fc2bec4-1
0.723
EDJ-MED-93390d0c-4
0.670
PET-UNK-81b485b5-12
0.594
PET-UNK-81b485b5-26
0.594
MAT-POS-96f51285-2
0.592
EDJ-MED-611d11e7-1
0.592
EDJ-MED-923a35c2-2
0.583
MIC-UNK-ea4eb352-7
0.580
EDJ-MED-4f704dc9-1
0.580
MAT-POS-d8472c4f-3
0.524
MIC-UNK-ea4eb352-3
0.524
PET-UNK-b566c0b0-2
0.523
EDJ-MED-923a35c2-1
0.518
FRA-DIA-6238d354-1
0.518
ALF-EVA-82cf4849-8
0.518
PET-UNK-03fd2068-7
0.514
EDG-MED-10fcb19e-3
0.514
EDJ-MED-923a35c2-3
0.509
EDJ-MED-93390d0c-3
0.509
MAT-POS-edabd372-2
0.491
EDJ-MED-ce467fd5-3
0.483
EDJ-MED-827e7cb4-6
0.478
MAT-POS-993cdc78-1
0.473
MAT-POS-993cdc78-2
0.473
ALP-POS-fe871b40-11
0.473
PET-UNK-f4e47ebd-20
0.468
MAT-POS-ec6d90b7-4
0.468
MIC-UNK-ea4eb352-12
0.468
MAT-POS-a5ef2d74-2
0.468
EDJ-MED-611d11e7-4
0.468
PET-UNK-b566c0b0-7
0.466
ALP-UNI-8d415491-5
0.464
EDJ-MED-611d11e7-2
0.464
PET-UNK-03fd2068-10
0.461
MAT-POS-96f51285-4
0.459
PET-UNK-f4e47ebd-21
0.459
EDJ-MED-611d11e7-3
0.459
MIC-UNK-ea4eb352-9
0.451
PET-UNK-a7639856-1
0.448
EDG-MED-10fcb19e-1
0.448
EDJ-MED-841e0cf0-4
0.446
EDJ-MED-670ad2ee-4
0.446
PET-UNK-4b4f2bb7-6
0.446
PET-UNK-81b485b5-9
0.445
PET-UNK-81b485b5-23
0.445
VLA-UNK-8e76d113-3
0.444
MAT-POS-64942dd0-1
0.443
VLA-UNK-8e76d113-4
0.443
PET-UNK-a7639856-2
0.440
PET-UNK-1b92fa34-8
0.439
PET-UNK-81b485b5-11
0.438
PET-UNK-81b485b5-25
0.438
ALF-EVA-82cf4849-4
0.438
MAT-POS-78e1d523-3
0.436
EDJ-MED-d08626de-5
0.436
EDJ-MED-37aac4bd-1
0.436
MAT-POS-78e1d523-4
0.436
EDJ-MED-d08626de-4
0.436
EDJ-MED-d08626de-3
0.436
PET-UNK-c761fc18-3
0.434
EDJ-MED-ce467fd5-2
0.433
VLA-UNK-a5257d84-1
0.432
PET-UNK-f4e47ebd-23
0.431
ALP-POS-93b3621f-3
0.431
PET-UNK-ee8352fa-1
0.430
MAT-POS-96f51285-1
0.430
MAT-POS-24589f88-1
0.430
EDJ-MED-611d11e7-7
0.430
BEN-DND-a02b439d-10
0.429
PET-UNK-c761fc18-7
0.429
ALP-POS-fe871b40-8
0.429
PET-UNK-03fd2068-8
0.426
PET-UNK-f4e47ebd-29
0.424
MIC-UNK-ea4eb352-10
0.424
EDJ-MED-841e0cf0-2
0.424
EDJ-MED-670ad2ee-2
0.424
ALF-EVA-82cf4849-11
0.424
EDJ-MED-923a35c2-5
0.422
EDJ-MED-670ad2ee-3
0.422
EDJ-MED-841e0cf0-3
0.422
PET-UNK-09a29654-4
0.421
MAT-POS-edabd372-1
0.421
ALP-POS-fe871b40-4
0.419
ALP-POS-e6e0c683-4
0.417
PET-UNK-1e13ef09-2
0.417
EDG-MED-10fcb19e-5
0.417
EDJ-MED-211392e3-2
0.415
PET-UNK-b78139fa-16
0.414
PET-UNK-9b23ef84-1
0.414
PET-UNK-e9bc7c59-7
0.413
EDJ-MED-827e7cb4-5
0.412
PET-UNK-f4e47ebd-28
0.412
MIC-UNK-ea4eb352-8
0.411
PET-UNK-f4e47ebd-22
0.410
PET-UNK-a7639856-3
0.410
PET-UNK-09a29654-5
0.410
PET-UNK-81b485b5-1
0.409
PET-UNK-81b485b5-15
0.409