Molecular Properties | |
SMILES: | CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](N(CCc2ccccc2)C(C)=O)C1 |
MW: | 463.987 |
Fraction sp3: | 0.36 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 78.0 |
cLogP: | 2.6101 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Activated haloaromatics
Hetero_hetero
BEN-DND-362d364a-1
0.578
BEN-DND-362d364a-2
0.417
BEN-DND-362d364a-3
0.400
BEN-DND-362d364a-4
0.398
DRR-IMP-dff87f5e-8
0.356
DAN-MCD-1a622181-1
0.339
DAN-MCD-9950a804-1
0.339
DUN-NEW-f8ce3686-25
0.333
SAD-SAT-2ceae68f-1
0.333
ANT-OPE-7824651a-2
0.326
DAN-MCD-34fd4f29-1
0.315
PAU-WEI-b9b69149-1
0.314
DRA-CSI-47e38074-2
0.310
WIL-LEE-23e8b574-1
0.307
DAN-MCD-9b81d1fa-1
0.297
DAN-MCD-b3a5626f-1
0.297
ANT-OPE-7824651a-1
0.290
MAK-UNK-6435e6c2-5
0.289
ERI-UCB-ce40166b-23
0.287
DAN-MCD-a37c31cb-1
0.284
DAN-MCD-68a9aade-1
0.284
DAN-MCD-e5161b06-1
0.284
MAK-UNK-af83ef51-2
0.284
AAR-POS-fca48359-5
0.284
MAT-POS-590ac91e-69
0.283
AHN-SAT-de2502ba-1
0.283
MAR-TRE-fd17a9b8-56
0.279
MAK-UNK-ec98eaf6-48
0.278
JOH-UNI-23d9e1b1-1
0.277
DAR-DIA-6a49afbe-4
0.276
DAN-MCD-1c3944e2-1
0.274
DRA-CSI-47e38074-9
0.274
DAN-MCD-f396e45b-1
0.272
MIC-UNK-cdc2493e-3
0.272
DAN-MCD-9cdc9f7f-1
0.272
MAK-UNK-10dfa458-9
0.271
DRA-CSI-47e38074-4
0.271
MAK-UNK-ec98eaf6-49
0.270
PEI-IMP-ca0b2813-3
0.270
SAL-INS-1ea6d4ee-4
0.268
MAK-UNK-10dfa458-39
0.265
DRA-CSI-47e38074-10
0.265
DAN-MCD-3bfdcef2-1
0.263
DAN-MCD-cb24a79d-1
0.263
TAT-ENA-80bfd3e5-43
0.263
MAR-TRE-6a44bbf2-65
0.263
MAK-UNK-7c9d1431-11
0.263
DAN-LON-a5fc619e-9
0.262
JOH-UNI-0e1753c1-4
0.262
DRA-CSI-47e38074-6
0.260
GIA-UNK-c4371e97-3
0.260
JAN-GHE-f4ca5a00-20
0.259
DAN-MCD-52f1549c-1
0.259
VLA-UCB-05e51b3f-3
0.259
DAN-MCD-8aee1169-1
0.259
DRA-CSI-47e38074-12
0.258
DRA-CSI-47e38074-3
0.258
ABB-MCD-f549d731-1
0.258
SAD-SAT-b55127ae-1
0.258
MAK-UNK-194150d3-12
0.258
JAN-GHE-1d98ec1c-8
0.257
MAC-MCD-76766525-1
0.257
SAD-SAT-c989feaa-3
0.257
DAN-LON-a5fc619e-10
0.257
WAR-XCH-b6889685-17
0.257
HYO-UNK-49a60884-1
0.255
AAR-POS-d2a4d1df-35
0.255
MED-COV-4280ac29-15
0.255
JOH-UNI-0e1753c1-3
0.255
JOH-UNI-0e1753c1-2
0.255
KIM-UNI-7d12df64-4
0.255
WAR-XCH-b6889685-7
0.255
MAR-TRE-6a44bbf2-28
0.253
MAK-UNK-7c9d1431-23
0.253
NAM-UNK-f7c77a48-3
0.253
DUN-NEW-f8ce3686-22
0.253
JOH-UNI-0e1753c1-1
0.253
DAN-LON-a5fc619e-3
0.252
JOH-UNI-0e1753c1-5
0.252
SAD-SAT-c989feaa-6
0.252
SAD-SAT-7d5528d9-50
0.252
DAN-MCD-0c04f563-1
0.252
JOE-SYG-2c9a1216-1
0.250
MAK-UNK-6ca90168-13
0.250
MAR-TRE-6a44bbf2-18
0.250
EDG-MED-0da5ad92-20
0.250
KEN-MCD-6084b33e-1
0.250
JAN-GHE-f4ca5a00-17
0.250
DAN-MCD-5c762fbe-1
0.250
MAT-POS-b5746674-53
0.250
MIC-UNK-9582b2c5-3
0.250
BEN-DND-76ad4ac9-6
0.250
RIT-AID-d1f3f5d2-1
0.250
AAR-POS-d2a4d1df-23
0.250
BEN-DND-03406596-10
0.250
LON-WEI-8f408cad-4
0.250
JAN-GHE-1d98ec1c-2
0.250
DAN-MCD-50d01569-1
0.250
MAK-UNK-69bf97dd-1
0.248
AVI-UNI-c9bf710f-1
0.248