Molecular Properties | |
SMILES: | O=C(CCl)N1CCc2cccc(CS(=O)(=O)Nc3cc(CN4CCC(O)CC4)cs3)c2C1 |
MW: | 498.07 |
Fraction sp3: | 0.5 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 89.95 |
cLogP: | 2.7702 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Hetero_hetero
NIY-UNK-62612a68-3
0.423
NIY-UNK-62612a68-1
0.400
NIY-UNK-62612a68-2
0.394
MAK-UNK-31051d4e-2
0.327
MAK-UNK-1cb0e944-13
0.321
TAM-UNI-d1c3dd9f-13
0.304
MAK-UNK-1cb0e944-2
0.289
MAK-UNK-5e88aa6a-4
0.289
MAK-UNK-e4a48a85-7
0.286
MAK-UNK-31051d4e-1
0.284
AAR-POS-d2a4d1df-7
0.284
CES-WAB-18e74d70-2
0.283
TRY-UNI-1fd04853-4
0.279
MAK-UNK-e4a48a85-19
0.275
MAK-UNK-31051d4e-3
0.271
MAK-UNK-10dfa458-38
0.271
STU-CHA-0f79177c-1
0.271
TAM-UNI-d1c3dd9f-5
0.270
MAK-UNK-e4a48a85-18
0.268
TAM-UNI-d1c3dd9f-14
0.267
MAK-UNK-e4a48a85-26
0.267
MAK-UNK-1cb0e944-12
0.265
MAK-UNK-a7992eb3-1
0.264
NIY-UNK-62612a68-5
0.263
MAK-UNK-acefcb18-27
0.262
SAD-SAT-581007d4-2
0.262
ALE-SYG-bac15da4-2
0.261
MAK-UNK-acefcb18-28
0.261
MAK-UNK-10799360-20
0.260
DRR-IMP-38dce17f-2
0.260
MAK-UNK-e4a48a85-17
0.260
TAM-UNI-d1c3dd9f-12
0.256
MAK-UNK-acefcb18-26
0.256
TAM-UNI-d1c3dd9f-15
0.254
STU-CHA-814c6126-1
0.254
JOH-UNI-0e1753c1-3
0.252
MED-COV-4280ac29-15
0.252
HYO-UNK-49a60884-1
0.252
AAR-POS-d2a4d1df-35
0.252
JOK-SYG-18591e8f-1
0.252
MAC-MCD-4707377b-1
0.252
MAK-UNK-1cb0e944-3
0.252
MAK-UNK-5e88aa6a-5
0.252
DUN-NEW-f8ce3686-11
0.252
MAK-UNK-5e88aa6a-8
0.250
AAR-POS-d2a4d1df-24
0.250
MAK-UNK-1cb0e944-6
0.250
JIA-UNI-93b03cae-1
0.250
JOH-UNI-e19b918c-12
0.248
MED-COV-4280ac29-17
0.246
MAK-UNK-849bee6c-1
0.246
WAR-XCH-bdd24732-32
0.246
MIH-UNI-e573136b-7
0.246
AAR-POS-0daf6b7e-13
0.245
MAK-UNK-212f693e-8
0.245
LON-WEI-8f408cad-7
0.245
SAM-UNK-2684b532-8
0.244
BEN-DND-76ad4ac9-3
0.243
BEN-DND-76ad4ac9-4
0.243
MAK-UNK-e4a48a85-14
0.243
LON-WEI-8f408cad-5
0.243
AAR-POS-0daf6b7e-17
0.243
MAK-UNK-acefcb18-25
0.241
MAK-UNK-849bee6c-7
0.239
MIH-UNI-e573136b-4
0.239
MAK-UNK-e4a48a85-20
0.239
MAT-POS-ee51dedd-1
0.239
SEL-UNI-cd366922-5
0.239
SAD-SAT-f2e2579e-8
0.238
MAK-UNK-176ca439-3
0.237
TAM-UNI-d1c3dd9f-6
0.237
DAN-LON-a5fc619e-9
0.237
MAK-UNK-cd94b63c-1
0.237
SAD-SAT-581007d4-4
0.236
TAM-UNI-d1c3dd9f-8
0.236
MAK-UNK-31051d4e-5
0.236
WAR-XCH-bdd24732-27
0.236
MAK-UNK-acefcb18-20
0.236
SAD-SAT-c989feaa-9
0.236
MAK-UNK-849bee6c-24
0.234
MAK-UNK-af83ef51-1
0.234
MAK-UNK-69bf97dd-6
0.234
SAD-SAT-f25ee457-4
0.234
MAK-UNK-e4a48a85-12
0.234
MAK-UNK-987948f6-15
0.234
DRR-IMP-38dce17f-1
0.233
MED-COV-4280ac29-8
0.233
SAD-SAT-c989feaa-3
0.233
BEN-DND-76ad4ac9-14
0.232
MIH-UNI-e573136b-5
0.232
BEN-DND-03406596-3
0.232
CAM-STU-3ef21e73-1
0.231
MAK-UNK-e4a48a85-13
0.231
STU-CHA-83dacf15-1
0.231
MAK-UNK-849bee6c-18
0.230
MAK-UNK-7c9d1431-18
0.230
DRR-IMP-38dce17f-3
0.230
MAK-UNK-7c9d1431-24
0.230
NIY-UNK-62612a68-4
0.230
MAK-UNK-e4a48a85-22
0.230