Molecular Properties | |
SMILES: | CC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCC(C(=O)N(C)C(C)C)CC1 |
MW: | 648.827 |
Fraction sp3: | 0.65 |
HBA: | 7 |
HBD: | 4 |
Rotatable Bonds: | 15 |
TPSA: | 174.09 |
cLogP: | 0.710800000000005 |
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
YUN-WES-58b0dbae-1
0.762
YUN-WES-58b0dbae-4
0.585
YUN-WES-64c64eb2-5
0.570
YUN-WES-58b0dbae-5
0.555
YUN-WES-64c64eb2-1
0.524
YUN-WES-58b0dbae-2
0.524
YUN-WES-64c64eb2-2
0.409
YUN-WES-58b0dbae-7
0.409
YUN-WES-64c64eb2-6
0.400
YUN-WES-85ecc354-1
0.400
YUN-WES-58b0dbae-8
0.400
YUN-WES-58b0dbae-6
0.400
DAV-SYG-f22c749d-9
0.389
DAV-SYG-f22c749d-12
0.382
HUB-UNK-9845d277-12
0.377
JOH-MSK-8ad0fd05-1
0.375
YUN-WES-58b0dbae-9
0.361
YUN-WES-64c64eb2-4
0.361
DAV-SYG-f22c749d-6
0.359
JOH-MSK-46727e7b-1
0.357
DAV-SYG-f22c749d-10
0.348
HUB-UNK-9845d277-11
0.346
HUB-UNK-9845d277-10
0.345
DAV-SYG-f22c749d-4
0.333
OLE-CAR-5b17bec5-8
0.331
MAR-LAB-ff9967db-2
0.331
MAR-LAB-ff9967db-1
0.331
OLE-CAR-5b17bec5-10
0.324
JAN-GHE-f375bf5b-1
0.324
OLE-CAR-5b17bec5-9
0.322
NIC-UNK-21c5e845-3
0.321
HUB-UNK-9845d277-9
0.321
ALP-POS-c59291d4-7
0.311
SIM-TAK-0ea87db9-1
0.310
YUN-WES-58b0dbae-10
0.309
YUN-WES-64c64eb2-3
0.309
JAN-GHE-86445305-2
0.308
DAV-SYG-f22c749d-7
0.307
JIA-UNI-9972d268-2
0.302
MAK-UNK-8fdbca50-34
0.300
NIC-UNK-21c5e845-4
0.295
NIC-UNK-21c5e845-2
0.293
VIR-GIT-7b3d3065-3
0.291
AAR-POS-0daf6b7e-19
0.291
MAK-UNK-8fdbca50-32
0.289
MAK-UNK-8fdbca50-33
0.289
JIA-UNI-9972d268-1
0.286
NIC-UNK-21c5e845-1
0.284
MAR-SOS-82e3a7c7-4
0.281
MAR-SOS-c7881798-7
0.281
JIM-PRI-216d613d-1
0.277
HUB-UNK-9845d277-6
0.268
JIG-UNK-11bede03-3
0.268
THO-SYG-f9b2970d-7
0.267
HUB-UNK-9845d277-8
0.267
JOO-IND-9269dfbd-2
0.265
MAR-SOS-c7881798-12
0.262
MAR-SOS-82e3a7c7-3
0.262
MAK-UNK-8fdbca50-10
0.260
LON-WEI-120e5cf5-5
0.259
MAK-UNK-8fdbca50-5
0.258
MAK-UNK-8fdbca50-11
0.258
MAK-UNK-8fdbca50-36
0.256
MAR-SOS-c7881798-10
0.256
MAR-SOS-82e3a7c7-5
0.256
THO-SYG-f9b2970d-5
0.254
MAK-UNK-8fdbca50-13
0.252
HUB-UNK-9845d277-5
0.252
MAK-UNK-8fdbca50-2
0.250
MAK-UNK-8fdbca50-1
0.250
DRA-CSI-47e38074-2
0.250
SAD-SAT-29425be4-27
0.250
PRA-FNM-579d1514-1
0.248
DRA-CSI-47e38074-6
0.248
YOI-UNK-a533afbc-6
0.248
YOI-UNK-12211982-6
0.248
MAK-UNK-8fdbca50-3
0.247
DUN-NEW-f8ce3686-25
0.246
DRA-CSI-47e38074-11
0.246
AAR-POS-fca48359-5
0.246
DRA-CSI-47e38074-3
0.245
DRA-CSI-47e38074-12
0.245
DAV-SYG-f22c749d-11
0.245
MAK-UNK-8fdbca50-35
0.245
PAU-UNI-6d15a9f5-5
0.245
DAV-SYG-f22c749d-2
0.244
HUB-UNK-9845d277-7
0.244
MAR-SOS-c7881798-3
0.242
MAR-SOS-82e3a7c7-2
0.242
MAK-UNK-8fdbca50-6
0.242
JIG-UNK-11bede03-1
0.241
DRA-CSI-47e38074-16
0.241
PAU-UNI-6d15a9f5-4
0.241
LON-WEI-4d77710c-54
0.241
MAT-POS-b5746674-107
0.241
LON-WEI-5e7d1b3e-54
0.241
SAD-SAT-29425be4-16
0.240
MAR-SOS-c7881798-2
0.239
MAR-SOS-82e3a7c7-1
0.239
MAK-UNK-8fdbca50-4
0.239