Molecular Properties | |
SMILES: | CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 |
MW: | 660.819 |
Fraction sp3: | 0.5 |
HBA: | 8 |
HBD: | 4 |
Rotatable Bonds: | 13 |
TPSA: | 174.09 |
cLogP: | 1.0752 |
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
Dipeptide
YUN-WES-58b0dbae-2
1.000
DAV-SYG-f22c749d-12
0.586
YUN-WES-58b0dbae-1
0.583
YUN-WES-64c64eb2-6
0.544
YUN-WES-58b0dbae-8
0.544
YUN-WES-64c64eb2-2
0.532
YUN-WES-58b0dbae-7
0.532
YUN-WES-58b0dbae-3
0.524
YUN-WES-85ecc354-1
0.520
YUN-WES-58b0dbae-6
0.520
YUN-WES-64c64eb2-5
0.437
HUB-UNK-9845d277-12
0.437
HUB-UNK-9845d277-10
0.432
YUN-WES-58b0dbae-5
0.430
YUN-WES-58b0dbae-4
0.421
DAV-SYG-f22c749d-6
0.415
DAV-SYG-f22c749d-11
0.413
HUB-UNK-9845d277-11
0.400
HUB-UNK-9845d277-9
0.399
DAV-SYG-f22c749d-9
0.388
DAV-SYG-f22c749d-10
0.386
MAR-LAB-ff9967db-1
0.382
JOH-MSK-8ad0fd05-1
0.374
YUN-WES-58b0dbae-9
0.369
YUN-WES-64c64eb2-4
0.369
JOH-MSK-46727e7b-1
0.357
YUN-WES-64c64eb2-3
0.354
YUN-WES-58b0dbae-10
0.354
MAK-UNK-6435e6c2-1
0.353
OLE-CAR-5b17bec5-8
0.350
AAR-POS-d2a4d1df-22
0.340
LON-WEI-8f408cad-3
0.340
MAR-TRE-6a44bbf2-52
0.340
MAK-UNK-10dfa458-4
0.340
BEN-DND-03ad4429-7
0.340
BEN-DND-76ad4ac9-13
0.339
BEN-DND-03406596-5
0.339
MAK-UNK-10dfa458-26
0.336
OLE-CAR-5b17bec5-9
0.331
MAR-LAB-ff9967db-2
0.331
ALP-POS-c59291d4-7
0.331
BEN-DND-03ad4429-8
0.328
JAN-GHE-86445305-2
0.326
DAV-SYG-f22c749d-4
0.325
JAN-GHE-f375bf5b-1
0.324
JOO-IND-9269dfbd-2
0.323
NIC-UNK-21c5e845-3
0.321
OLE-CAR-5b17bec5-10
0.306
SAD-SAT-f2e2579e-8
0.302
JIA-UNI-9972d268-1
0.297
NIC-UNK-21c5e845-4
0.296
SIM-TAK-0ea87db9-1
0.293
JIA-UNI-9972d268-2
0.293
MAR-SOS-c7881798-7
0.293
MAR-SOS-82e3a7c7-4
0.293
DAV-SYG-f22c749d-7
0.291
JAR-KUA-8c13982c-2
0.290
BEN-DND-76ad4ac9-1
0.288
DAV-SYG-f22c749d-2
0.285
MAR-SOS-c7881798-10
0.278
MAR-SOS-82e3a7c7-5
0.278
MAR-SOS-c7881798-2
0.277
MAR-SOS-82e3a7c7-1
0.277
NIC-UNK-21c5e845-2
0.276
NIC-UNK-21c5e845-1
0.276
DAV-SYG-f22c749d-1
0.276
SAD-SAT-2fd372d1-2
0.274
BEN-DND-03ad4429-5
0.274
MAR-SOS-82e3a7c7-2
0.273
MAR-SOS-c7881798-3
0.273
JOO-IND-9269dfbd-1
0.272
JIM-PRI-216d613d-1
0.269
BEN-DND-03ad4429-6
0.268
NAU-LAT-f723e322-5
0.266
PRA-FNM-579d1514-1
0.265
MAR-TRE-04c86cea-49
0.264
MAR-SOS-c7881798-12
0.264
MAR-SOS-82e3a7c7-3
0.264
MAK-UNK-009ebe36-9
0.263
HUB-UNK-9845d277-6
0.261
SHA-THE-408e7524-8
0.257
BAR-COM-4e090d3a-29
0.256
HUB-UNK-9845d277-5
0.253
HUB-UNK-9845d277-7
0.253
DAN-MCD-5390ac8b-1
0.252
LON-WEI-4d77710c-54
0.252
LON-WEI-5e7d1b3e-54
0.252
MAT-POS-b5746674-107
0.252
JIG-UNK-11bede03-1
0.252
HUB-UNK-9845d277-8
0.252
DRA-CSI-47e38074-3
0.248
JUS-UNI-57125a42-1
0.246
DAN-MCD-9b81d1fa-1
0.244
MAK-UNK-69bf97dd-10
0.244
DAN-MCD-b3a5626f-1
0.244
JIG-UNK-11bede03-3
0.243
FAR-UNI-124f5ee8-1
0.240
DRA-CSI-47e38074-8
0.240
DAV-SYG-f22c749d-3
0.239
MAT-POS-b5746674-51
0.239