Molecular Properties | |
SMILES: | CO[C@@]1(C(=S)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21 |
MW: | 398.09 |
Fraction sp3: | 0.24 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 43.38 |
cLogP: | 5.26 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Thiocarbonyl group
Heteroatom-bonded thiocarbonyls
Thiocarbonyls
thioamide
Thiocarbonyl_group
PET-UNK-29afea89-2
JOH-UNI-6e27fddc-1
0.730
JOH-UNI-6e27fddc-5
0.680
JOH-UNI-6e27fddc-6
0.663
EDJ-MED-d08626de-2
0.490
PET-UNK-29afea89-2
0.490
EDJ-MED-d08626de-1
0.490
EDG-MED-0e5afe9d-3
0.490
ALP-POS-5de921e7-1
0.485
BEN-DND-a7517465-1
0.480
PET-UNK-c761fc18-5
0.476
MAR-UCB-fd2e172f-25
0.476
ALP-POS-6f6ae286-3
0.472
PET-UNK-5d7c542f-1
0.472
MAT-POS-a5ef2d74-2
0.471
EDJ-MED-611d11e7-4
0.471
MAT-POS-ec6d90b7-4
0.471
PET-UNK-f4e47ebd-18
0.467
MAR-UCB-fd2e172f-20
0.467
PET-UNK-c761fc18-1
0.467
JOH-UNI-6e27fddc-2
0.464
PET-UNK-0df12184-4
0.462
PET-UNK-f4e47ebd-17
0.457
EDJ-MED-611d11e7-10
0.457
MAT-POS-a5ef2d74-3
0.457
PET-UNK-0df12184-3
0.457
EDJ-MED-a6bab6fb-1
0.453
JOH-UNI-6e27fddc-3
0.450
PET-UNK-5d7c542f-2
0.450
PET-UNK-ee8352fa-2
0.450
PET-UNK-ee8352fa-3
0.450
ALP-POS-e6e0c683-2
0.448
PET-UNK-3bb57da2-3
0.445
EDJ-MED-611d11e7-7
0.444
MAT-POS-96f51285-1
0.444
PET-UNK-f4e47ebd-19
0.444
MAT-POS-24589f88-1
0.444
PET-UNK-ee8352fa-1
0.444
ALP-POS-e6e0c683-1
0.443
PET-UNK-a7639856-2
0.441
PET-UNK-b38839dc-19
0.440
MAT-POS-96f51285-2
0.440
EDJ-MED-611d11e7-1
0.440
PET-UNK-b38839dc-20
0.440
JOH-UNI-6e27fddc-4
0.438
EDG-MED-10fcb19e-1
0.438
MIC-UNK-7f86385f-1
0.434
EDJ-MED-1b46f08e-1
0.434
EDJ-MED-ee742daa-1
0.433
PET-UNK-824b5c6a-2
0.432
ALP-POS-93b3621f-3
0.432
ALP-POS-93b3621f-4
0.432
PET-UNK-824b5c6a-1
0.431
MAR-UCB-fd2e172f-21
0.429
ALF-EVA-82cf4849-8
0.429
MAR-UCB-fd2e172f-43
0.427
ALP-POS-5de921e7-5
0.427
ALF-EVA-82cf4849-4
0.426
EDJ-MED-d2def222-1
0.426
ED_-GRI-5b13fbe2-68
0.425
EDJ-MED-6bf93aa8-1
0.425
EDG-MED-10fcb19e-2
0.425
EDG-MED-10fcb19e-3
0.425
ALF-EVA-82cf4849-11
0.425
PET-UNK-a7639856-1
0.425
MAR-UCB-fd2e172f-41
0.425
PET-UNK-0df12184-2
0.425
PET-UNK-b38839dc-18
0.425
PET-UNK-a7639856-3
0.422
PET-UNK-5d7c542f-3
0.422
DAR-DIA-e7614d05-1
0.422
DAR-DIA-e7614d05-2
0.422
ALP-POS-93b3621f-1
0.422
DAR-DIA-e7614d05-3
0.422
PET-UNK-bcc8fd08-1
0.422
JOH-UNI-99d163e5-6
0.422
ALP-POS-5de921e7-4
0.422
ALF-EVA-82cf4849-13
0.421
PET-UNK-3bb57da2-2
0.421
MAR-UCB-fd2e172f-22
0.421
MAR-UCB-fd2e172f-24
0.421
PET-UNK-0df12184-5
0.421
MAR-UCB-6ab2ec87-3
0.419
PET-UNK-10c83c8b-1
0.418
ALP-POS-5de921e7-3
0.417
ALP-POS-5de921e7-6
0.417
MIC-UNK-5d22d78d-2
0.417
EDG-MED-10fcb19e-5
0.417
MIC-UNK-50cce87d-3
0.417
RUB-POS-1325a9ea-3
0.417
MAR-UCB-fd2e172f-27
0.417
MAR-UCB-fd2e172f-2
0.417
PET-UNK-0df12184-1
0.417
JOH-UNI-6e27fddc-8
0.416
JOH-UNI-6e27fddc-9
0.416
PET-UNK-3bb57da2-1
0.416
PET-UNK-824b5c6a-3
0.414
ALF-EVA-82cf4849-12
0.414
MIC-UNK-7f86385f-2
0.414
MAR-UCB-fd2e172f-31
0.413
MAR-UCB-fd2e172f-34
0.413