Molecular Properties | |
SMILES: | COC1(CS(=O)(=O)N2C[C@@H](C(=O)N(C#N)c3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1 |
MW: | 524.09 |
Fraction sp3: | 0.28 |
HBA: | 7 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 120.67 |
cLogP: | 3.45 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
cyanate/aminonitrile/thiocyanate
enamine
Filter86_cyanamide
Hetero_hetero
Aminonitrile
PET-UNK-9b053684-5
1.000
PET-UNK-9b053684-1
0.806
PET-UNK-9b053684-4
0.806
EDJ-MED-968bafd9-1
0.637
PET-UNK-f860268d-1
0.622
PET-UNK-f860268d-4
0.622
PET-UNK-f860268d-3
0.596
PET-UNK-f860268d-6
0.596
PET-UNK-9b053684-3
0.558
PET-UNK-615ad708-3
0.558
PET-UNK-615ad708-6
0.558
PET-UNK-9b053684-6
0.558
PET-UNK-064639eb-5
0.549
PET-UNK-064639eb-2
0.549
EDJ-MED-968bafd9-2
0.524
ALP-POS-c56c1477-3
0.521
MAT-POS-acfe5bae-4
0.508
TET-ENA-df1c4375-1
0.508
PET-UNK-8f269638-1
0.496
PET-UNK-8f269638-2
0.496
PET-UNK-064639eb-4
0.474
PET-UNK-064639eb-1
0.474
PET-UNK-064639eb-6
0.474
PET-UNK-064639eb-3
0.474
EDJ-MED-0047eae5-2
0.455
MAT-POS-acfe5bae-3
0.446
EDJ-MED-0047eae5-1
0.445
EDJ-MED-827e7cb4-9
0.444
EDJ-MED-76744c27-4
0.434
ALF-EVA-07677224-7
0.434
MAT-POS-bf364d7a-7
0.434
MAT-POS-bf364d7a-8
0.434
EDJ-MED-9f4ac58c-6
0.417
PET-UNK-4d432d33-6
0.410
PET-UNK-4d432d33-2
0.410
MAT-POS-dc2604c4-2
0.406
PET-UNK-c7ac4d9e-1
0.405
PET-UNK-c7ac4d9e-2
0.405
DAR-DIA-5ff57136-10
0.405
EDJ-MED-eb111c00-4
0.400
RAL-THA-5e0a6f1a-1
0.394
EDJ-MED-eb111c00-1
0.392
MIC-UNK-91acba05-2
0.392
EDJ-MED-eb111c00-2
0.391
PET-UNK-f860268d-2
0.390
PET-UNK-f860268d-5
0.390
EDJ-MED-c99b2211-1
0.389
MAT-POS-acfe5bae-2
0.389
EDJ-MED-015fb6b4-2
0.389
MAT-POS-a54ce14d-2
0.389
MAT-POS-a54ce14d-3
0.389
ALP-POS-b3e0acc5-1
0.388
EDJ-MED-43f8f7d6-4
0.385
PET-UNK-4d432d33-5
0.384
PET-UNK-4d432d33-1
0.384
JOH-UNI-21fd6073-3
0.384
PET-UNK-5ecb6237-1
0.383
RAL-THA-a9c31980-6
0.382
PET-UNK-fe71d26d-1
0.381
PET-UNK-fe71d26d-3
0.381
MIC-UNK-482af05e-4
0.381
EDJ-MED-827e7cb4-2
0.380
MIC-UNK-482af05e-3
0.378
EDJ-MED-c99b2211-2
0.377
RAL-THA-a9c31980-1
0.377
EDJ-MED-43f8f7d6-2
0.377
EDJ-MED-12c4873b-2
0.377
LUO-POS-868e8996-4
0.377
LUO-POS-868e8996-3
0.377
LUO-POS-8701f4c8-1
0.377
RAL-THA-a9c31980-4
0.377
EDJ-MED-eb111c00-3
0.376
PET-UNK-37251634-15
0.376
PET-UNK-37251634-7
0.376
MAT-POS-81ae2990-6
0.375
RAL-THA-a9c31980-3
0.374
EDJ-MED-43f8f7d6-3
0.374
JOH-UNI-6b98e24c-1
0.374
RAL-THA-a9c31980-9
0.373
MAT-POS-2e8b2191-6
0.373
EDJ-MED-cc48ee33-6
0.373
EDJ-MED-12c4873b-8
0.372
EDJ-MED-43f8f7d6-8
0.372
RAL-THA-8f106089-1
0.372
RAL-THA-8f106089-2
0.372
RAL-THA-a9c31980-5
0.371
EDJ-MED-cbbe2dbb-2
0.369
MAT-POS-5cd9ea36-10
0.368
PET-UNK-37251634-1
0.368
RAL-THA-a9c31980-2
0.368
MAT-POS-dd1fff26-1
0.368
MAT-POS-dd1fff26-2
0.368
PET-UNK-37251634-8
0.368
PET-UNK-37251634-9
0.368
PET-UNK-37251634-16
0.368
MAT-POS-81ae2990-4
0.368
EDJ-MED-43f8f7d6-1
0.367
EDJ-MED-12c4873b-4
0.367
LUO-POS-3f66b338-1
0.367
DAR-DIA-b4e9dd8d-6
0.366