Molecular Properties | |
SMILES: | O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1 |
MW: | 662.2 |
Fraction sp3: | 0.34 |
HBA: | 8 |
HBD: | 3 |
Rotatable Bonds: | 12 |
TPSA: | 161.64 |
cLogP: | 2.35 |
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
DAV-SYG-f22c749d-1
0.752
DAV-SYG-f22c749d-12
0.727
DAV-SYG-f22c749d-2
0.620
DAV-SYG-f22c749d-5
0.606
DAV-SYG-f22c749d-6
0.545
DAV-SYG-f22c749d-9
0.479
DAV-SYG-f22c749d-8
0.436
DAV-SYG-f22c749d-3
0.425
YUN-WES-64c64eb2-1
0.413
YUN-WES-58b0dbae-2
0.413
DAV-SYG-f22c749d-7
0.391
MAK-UNK-10dfa458-4
0.321
BEN-DND-03ad4429-7
0.321
MAK-UNK-6435e6c2-1
0.321
BEN-DND-03ad4429-8
0.311
LON-WEI-8f408cad-3
0.310
MAR-TRE-6a44bbf2-52
0.310
AAR-POS-d2a4d1df-22
0.310
MAK-UNK-10dfa458-26
0.307
HUB-UNK-9845d277-12
0.290
BEN-DND-03406596-5
0.289
BEN-DND-76ad4ac9-13
0.289
MAR-SOS-82e3a7c7-4
0.289
MAR-SOS-c7881798-7
0.289
HUB-UNK-9845d277-10
0.281
MAR-SOS-82e3a7c7-5
0.275
MAR-SOS-c7881798-10
0.275
BEN-DND-76ad4ac9-1
0.274
SAD-SAT-f2e2579e-8
0.269
DAV-SYG-f22c749d-10
0.266
MAR-SOS-82e3a7c7-1
0.266
MAR-SOS-c7881798-2
0.266
BEN-DND-03ad4429-6
0.265
HUB-UNK-9845d277-11
0.263
YUN-WES-58b0dbae-1
0.262
MAR-SOS-82e3a7c7-3
0.261
MAR-SOS-c7881798-12
0.261
MAR-SOS-82e3a7c7-2
0.261
MAR-SOS-c7881798-3
0.261
BEN-DND-03ad4429-5
0.259
JAR-KUA-8c13982c-2
0.258
HUB-UNK-9845d277-9
0.257
ALP-POS-c59291d4-7
0.255
MAR-TRE-04c86cea-49
0.252
DAV-SYG-f22c749d-4
0.250
YUN-WES-58b0dbae-3
0.245
MAK-UNK-009ebe36-9
0.243
NIM-UNI-bb9030bf-7
0.236
DAR-DIA-8e329c92-4
0.234
YIA-UNI-f2fa0570-1
0.233
MAR-SOS-82e3a7c7-8
0.228
MAR-SOS-c7881798-5
0.228
NAU-LAT-64f4b287-1
0.227
MAK-UNK-69bf97dd-10
0.225
TAT-ENA-80bfd3e5-29
0.223
NIM-UNI-310206f0-69
0.221
MAR-TRE-9d18ae8c-86
0.221
SAD-SAT-2ceae68f-7
0.219
MAK-UNK-7264f48c-2
0.217
NAU-LAT-c9bfe74c-2
0.217
MAR-TRE-4b834d9a-65
0.216
MAK-UNK-7264f48c-4
0.216
MAK-UNK-902cc841-9
0.216
MAK-UNK-7264f48c-6
0.214
DAR-DIA-8e329c92-7
0.213
PEI-IMP-ca0b2813-2
0.213
MAR-SOS-82e3a7c7-7
0.213
MAR-SOS-c7881798-8
0.213
DAR-DIA-d8bd013f-13
0.212
DAR-DIA-d8bd013f-14
0.212
GAB-REV-70cc3ca5-7
0.212
MAT-POS-916a2c5a-3
0.211
KRI-MAR-d2e3ef86-4
0.211
MAK-UNK-e05327b2-8
0.211
DAR-DIA-8e329c92-5
0.211
JAN-GHE-f375bf5b-1
0.210
BEN-DND-7e92b6ca-7
0.210
YUN-WES-58b0dbae-5
0.208
MAK-UNK-987948f6-15
0.208
ALP-POS-ddb41b15-8
0.208
OLE-CAR-5b17bec5-3
0.208
MAK-UNK-7c9d1431-3
0.208
DRR-IMP-dff87f5e-2
0.208
PRA-FNM-579d1514-1
0.207
SAD-SAT-f2e2579e-1
0.207
SHA-THE-408e7524-8
0.206
YUN-WES-64c64eb2-6
0.206
YUN-WES-58b0dbae-8
0.206
NIM-UNI-05f93fcc-6
0.206
YUN-WES-58b0dbae-10
0.206
YUN-WES-64c64eb2-3
0.206
PEI-IMP-ca0b2813-4
0.206
KAD-UNI-8a629cb0-1
0.206
MAK-UNK-b1d4dcd7-1
0.205
SAD-SAT-2ceae68f-2
0.205
NIM-UNI-05f93fcc-2
0.205
MAK-UNK-7264f48c-3
0.204
MAK-UNK-b1d4dcd7-6
0.203
NIM-UNI-05f93fcc-13
0.201
NIM-UNI-05f93fcc-3
0.201