Molecular Properties | |
SMILES: | O=C(Cc1cccc(-c2cccc(=O)[nH]2)c1)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 |
MW: | 619.7 |
Fraction sp3: | 0.32 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 10 |
TPSA: | 165.82 |
cLogP: | 0.697600000000002 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Ketone
Long aliphatic chain
Hetero_hetero
Oxalyl
HUB-UNK-9845d277-10
0.807
HUB-UNK-9845d277-11
0.733
HUB-UNK-9845d277-9
0.594
HUB-UNK-9845d277-8
0.455
YUN-WES-58b0dbae-2
0.437
YUN-WES-64c64eb2-1
0.437
YUN-WES-58b0dbae-1
0.429
DAV-SYG-f22c749d-12
0.415
YUN-WES-58b0dbae-3
0.377
DAV-SYG-f22c749d-9
0.374
DAV-SYG-f22c749d-6
0.354
HUB-UNK-9845d277-7
0.352
YUN-WES-64c64eb2-5
0.333
DAV-SYG-f22c749d-10
0.333
YUN-WES-58b0dbae-5
0.331
PEI-IMP-3d837503-4
0.327
YUN-WES-85ecc354-1
0.326
YUN-WES-58b0dbae-6
0.326
PEI-IMP-3d837503-2
0.317
YUN-WES-58b0dbae-8
0.317
YUN-WES-64c64eb2-6
0.317
SIM-SYN-a98e6a07-1
0.315
YUN-WES-58b0dbae-7
0.315
YUN-WES-64c64eb2-2
0.315
MAK-UNK-7c9d1431-9
0.314
MAR-TRE-6a44bbf2-21
0.314
DAV-SYG-f22c749d-4
0.312
HUB-UNK-9845d277-6
0.308
MAT-POS-590ac91e-58
0.304
BEN-DND-7e92b6ca-7
0.303
YUN-WES-58b0dbae-4
0.296
YUN-WES-64c64eb2-4
0.295
YUN-WES-58b0dbae-9
0.295
JOH-MSK-8ad0fd05-1
0.295
MAT-POS-590ac91e-56
0.291
MAT-POS-590ac91e-57
0.291
JIA-UNI-9972d268-1
0.291
DAV-SYG-f22c749d-11
0.290
HUB-UNK-9845d277-5
0.289
SCO-CSI-071a6f1c-1
0.289
YUN-WES-64c64eb2-3
0.288
YUN-WES-58b0dbae-10
0.288
SCO-CSI-e30c12ee-1
0.283
JAN-GHE-f375bf5b-1
0.282
JOH-MSK-46727e7b-1
0.281
SCO-CSI-e56d7cb6-1
0.281
NIC-UNK-21c5e845-1
0.280
NIC-UNK-21c5e845-2
0.280
JOO-IND-9269dfbd-2
0.279
NIC-UNK-21c5e845-3
0.279
JAS-UNI-326cae60-1
0.279
OLE-CAR-5b17bec5-10
0.275
JAR-IMP-ed466bb3-4
0.275
JIG-UNK-11bede03-1
0.273
SIM-TAK-0ea87db9-1
0.272
DAV-SYG-f22c749d-7
0.270
JIA-UNI-9972d268-2
0.269
JAN-GHE-86445305-2
0.268
GIA-UNK-595fac82-4
0.265
GIA-UNK-5ec6c2b8-4
0.264
JIG-UNK-11bede03-3
0.264
ANT-OPE-7824651a-2
0.263
ALP-POS-c59291d4-7
0.261
MAR-SOS-c7881798-3
0.258
MAR-SOS-82e3a7c7-2
0.258
DAV-UNK-07f953a2-3
0.257
DAV-SYG-f22c749d-2
0.256
MAR-TRE-04c86cea-46
0.256
KAY-MCD-59dc2eb3-1
0.255
OLE-CAR-5b17bec5-8
0.255
PEI-IMP-3d837503-3
0.255
PEI-IMP-3d837503-1
0.254
ALP-POS-8b8a49e1-8
0.254
MAR-SOS-82e3a7c7-1
0.254
MAR-SOS-c7881798-2
0.254
MAR-SOS-c7881798-10
0.252
MAR-SOS-82e3a7c7-5
0.252
MAR-LAB-ff9967db-1
0.252
PEI-IMP-3d837503-5
0.250
OLE-CAR-5b17bec5-9
0.250
JOO-IND-9269dfbd-1
0.248
MAR-TRE-799db12b-9
0.248
GIA-UNK-eaadd1d4-3
0.248
MAR-LAB-ff9967db-2
0.247
MAR-SOS-c7881798-7
0.246
MAR-SOS-82e3a7c7-4
0.246
DAN-MCD-5c762fbe-1
0.246
DRA-CSI-3ab97369-1
0.245
DRR-IMP-dff87f5e-9
0.243
GIA-UNK-eaadd1d4-2
0.243
MIC-UNK-42806bd5-1
0.243
ALP-POS-90e38439-2
0.243
MAT-POS-500ca5bf-2
0.243
PEI-IMP-ca0b2813-1
0.243
MAK-UNK-10dfa458-29
0.243
MAT-POS-0bc33984-1
0.242
ZAC-MCD-b48cf8fd-1
0.241
KEN-MCD-4729dc98-1
0.241
SIM-SYN-3099a863-3
0.240
HIR-FOR-a67ea703-1
0.239