Molecular Properties | |
SMILES: | O=S(=O)(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21 |
MW: | 354.06 |
Fraction sp3: | 0.43 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 86.11 |
cLogP: | 2.53 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
JAG-UCB-a3ef7265-20
0.529
MAT-POS-968e8d9c-1
0.529
JAG-UCB-119787ef-1
0.529
EDG-MED-fe7487f8-13
0.506
WIL-UCB-7ba4ac3a-3
0.506
ERI-UCB-9c7ec71b-4
0.483
NAU-LAT-8502cac5-2
0.477
MIC-UNK-deda7a44-5
0.477
JAG-UCB-c61058a9-18
0.477
ADA-UCB-b1b30a00-7
0.468
ROB-UNI-569bc02e-1
0.468
EDG-MED-fe7487f8-8
0.467
ERI-UCB-a38d41be-1
0.452
EDG-MED-fe7487f8-15
0.449
JAN-GHE-299e5c7e-4
0.448
JOH-UNI-d0d90dc1-3
0.435
EDG-MED-fe7487f8-2
0.430
EDG-MED-4b32601a-1
0.430
RAL-THA-b74298ba-3
0.429
JAG-UCB-c61058a9-21
0.429
ERI-UCB-9c7ec71b-3
0.429
EDG-MED-fe7487f8-9
0.429
RAL-THA-b74298ba-1
0.422
JAN-GHE-299e5c7e-5
0.418
JAG-UCB-c61058a9-12
0.415
PET-UNK-3e029fdc-1
0.409
RAL-THA-3d7a794f-1
0.409
RAL-THA-b74298ba-4
0.406
PAU-WIS-d4065696-2
0.404
ERI-UCB-9c7ec71b-1
0.402
JAN-GHE-f4ca5a00-4
0.402
JOH-UNI-9ad7e798-1
0.402
RAL-THA-b74298ba-2
0.400
RAL-THA-f8a0f917-3
0.400
MIK-NEW-7f99bfc4-1
0.400
PAU-WIS-d4065696-1
0.398
NAU-LAT-8502cac5-11
0.398
JAG-UCB-c61058a9-32
0.394
JAG-UCB-c61058a9-36
0.394
JOH-UNI-766085ab-1
0.385
EDG-MED-fe7487f8-11
0.385
MIK-NEW-9ae4bfeb-1
0.385
BRU-THA-a358fbdd-4
0.385
EDG-MED-fe7487f8-6
0.385
RAL-THA-04c5403f-2
0.384
MAT-UCB-70f7c0f7-6
0.384
JAG-UCB-c61058a9-17
0.383
BRU-THA-a358fbdd-3
0.383
NAU-LAT-8502cac5-15
0.383
JAG-UCB-c61058a9-44
0.375
JAN-GHE-f4ca5a00-22
0.375
EDG-MED-fe7487f8-7
0.374
EDG-MED-fe7487f8-10
0.372
JAG-UCB-c61058a9-34
0.372
EDJ-MED-2c295496-1
0.370
JAN-GHE-299e5c7e-3
0.370
EDJ-MED-0e996074-1
0.370
EDG-MED-a20b5824-1
0.368
NAU-LAT-8502cac5-3
0.368
RAL-THA-6ca1b233-3
0.368
ROB-UNI-569bc02e-7
0.366
JAG-UCB-c61058a9-22
0.365
JAN-GHE-299e5c7e-1
0.364
RAL-THA-6ca1b233-1
0.361
EDG-MED-fe7487f8-3
0.361
RAL-THA-6ca1b233-2
0.361
MIC-UNK-deda7a44-3
0.358
MIC-UNK-deda7a44-2
0.358
EDG-MED-4b32601a-2
0.357
RAL-THA-6ca1b233-4
0.357
ANT-OPE-3d7cb11b-3
0.357
RAL-THA-3d7a794f-2
0.357
EDG-MED-fe7487f8-1
0.357
JAG-UCB-c61058a9-41
0.354
JAG-UCB-c61058a9-8
0.354
JAG-UCB-52b62a6f-2
0.353
BAR-COM-ace1b61b-4
0.353
PAU-WIS-d4065696-3
0.352
BRU-CON-67e07230-1
0.352
MIC-UNK-deda7a44-4
0.351
EDJ-MED-51d3200d-3
0.350
MIC-UNK-4ce148f7-2
0.349
MIC-UNK-4ce148f7-3
0.349
RAL-THA-3d7a794f-4
0.347
MAT-POS-1f3c8e6f-1
0.347
JAN-GHE-f4ca5a00-21
0.347
RAL-THA-f8a0f917-2
0.347
RAL-THA-5ed3c24e-2
0.347
JAN-GHE-f4ca5a00-23
0.347
JAG-UCB-c61058a9-35
0.347
JAG-UCB-52b62a6f-11
0.346
JAN-GHE-299e5c7e-2
0.346
EDJ-MED-97c1bf5c-4
0.346
EDG-MED-fe7487f8-4
0.344
RAL-THA-5ed3c24e-1
0.344
EDJ-MED-51d3200d-4
0.343
JAG-UCB-c61058a9-2
0.343
RAL-THA-3d7a794f-3
0.343
LON-WEI-0a73fcb8-4
0.343
JAG-UCB-c61058a9-37
0.343