Molecular Properties | |
SMILES: | C[C@]1(c2cc(C#N)c3ccc(S(N)(=O)=O)cc3c2)C[C@](Cc2c[nH]c3ncccc23)(C(=O)CCl)C[C@@H]1CC(=N)N |
MW: | 577.11 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 8 |
TPSA: | 179.57 |
cLogP: | 4.26595 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
imine
imine
Ketones
Filter64_halo_ketone_sulfone
aliphatic ketone not ring and not di-carbonyl
acyclic C=N-H
Imine 3
Ketone
SID-UNK-90efdc9b-1
0.395
TAM-UNI-c140e31a-17
0.351
TAM-UNI-c140e31a-18
0.351
TAM-UNI-c140e31a-4
0.346
ASH-UNK-40b46b30-18
0.338
TAM-UNI-c140e31a-9
0.336
TAM-UNI-c140e31a-8
0.333
PET-SGC-fc67af9f-1
0.322
ASH-UNK-40b46b30-14
0.321
TAM-UNI-c140e31a-5
0.321
ANT-DIA-3c79be55-3
0.303
DAR-DIA-3e9bbd81-9
0.294
ANT-DIA-3c79be55-1
0.294
MAR-TRE-3159af1a-8
0.293
MAR-TRE-3159af1a-40
0.290
DAR-DIA-23aa0b97-1
0.287
TRY-UNI-1fd04853-6
0.287
TRY-UNI-1fd04853-8
0.286
DAR-DIA-23aa0b97-2
0.282
NIC-BIO-ec630548-1
0.282
AAR-POS-d2a4d1df-20
0.282
NIC-BIO-25446079-2
0.280
SAD-SAT-f25ee457-6
0.280
MAR-UCB-195bc32d-13
0.280
ZAC-WAB-d55a3c2e-1
0.279
ZAC-WAB-2baeb60f-1
0.279
NAU-LAT-42d4957e-5
0.278
TRY-UNI-1fd04853-12
0.277
NIC-BIO-25446079-4
0.276
TRY-UNI-1fd04853-10
0.273
ZAC-WAB-86e8bacf-1
0.271
TRY-UNI-1fd04853-9
0.271
NIC-BIO-3276ca7f-6
0.270
NIC-BIO-25446079-1
0.270
SAD-SAT-f25ee457-5
0.269
NIC-BIO-ec630548-4
0.269
KAL-WAB-eb347ebe-1
0.268
MAR-TRE-3159af1a-16
0.268
NIC-BIO-3276ca7f-5
0.267
DOU-UNK-b5326f8f-15
0.267
MAK-UNK-10572812-12
0.267
MAR-TRE-3159af1a-33
0.266
DAR-DIA-3e9bbd81-10
0.265
MAK-UNK-b1917cc8-5
0.264
GAB-FRA-261eb2a6-1
0.264
TRY-UNI-1fd04853-5
0.264
NIC-BIO-25446079-3
0.264
NIC-BIO-3276ca7f-4
0.263
NIC-BIO-3276ca7f-1
0.263
IND-SYN-6c8299e8-5
0.262
TRY-UNI-1fd04853-7
0.262
IND-SYN-3aa4e743-1
0.262
MAK-UNK-10572812-9
0.262
NIC-BIO-ec630548-2
0.261
MAR-TRE-3159af1a-37
0.261
MAR-TRE-3159af1a-90
0.261
MAK-UNK-10572812-7
0.261
MAK-UNK-de8f6d00-2
0.260
NIC-BIO-29f4a211-1
0.260
NIC-BIO-96ee2ca4-1
0.259
MAR-TRE-3159af1a-41
0.258
RED-RED-10c9212c-49
0.258
DAR-DIA-23aa0b97-12
0.256
SWA-SYN-d2e6fa14-9
0.255
SWA-SYN-6423ea73-10
0.255
MAR-TRE-3159af1a-70
0.255
MAK-UNK-10572812-8
0.255
DOU-UNK-b5326f8f-17
0.255
MAR-UCB-195bc32d-10
0.254
MAR-TRE-3159af1a-9
0.254
TRY-UNI-1fd04853-11
0.254
MAR-TRE-3159af1a-89
0.254
NIC-BIO-29f4a211-2
0.254
SWA-SYN-d2e6fa14-4
0.254
SWA-SYN-6423ea73-4
0.254
MAK-UNK-10572812-2
0.253
MAR-TRE-3159af1a-93
0.252
NIC-BIO-96ee2ca4-2
0.252
SHR-UNK-cde60afe-1
0.250
NAU-LAT-81109c57-7
0.250
NIC-BIO-ec630548-3
0.248
MAR-TRE-3159af1a-66
0.248
MAR-TRE-3159af1a-84
0.248
MAR-TRE-3159af1a-76
0.248
MAK-UNK-10572812-13
0.247
DAR-DIA-caba39e3-10
0.247
SAD-SAT-f25ee457-10
0.246
SIM-DEM-5935bd74-3
0.246
MAK-UNK-10572812-6
0.245
MAK-UNK-de8f6d00-1
0.245
MAR-TRE-3159af1a-2
0.245
MAR-TRE-3159af1a-44
0.240
MAR-TRE-3159af1a-24
0.240
BEN-BAS-bb561ced-1
0.239
NIC-BIO-f814dd3d-1
0.238
MAK-UNK-10572812-10
0.236
MAK-UNK-10572812-1
0.236
MAR-TRE-3159af1a-67
0.235
MAR-TRE-3159af1a-99
0.234
MAR-TRE-3159af1a-1
0.234