Molecular Properties | |
SMILES: | O=C(NC[C@@H](O)c1csc2ccccc12)C(=O)Nc1cccnc1 |
MW: | 341.08 |
Fraction sp3: | 0.12 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 4 |
TPSA: | 91.32 |
cLogP: | 2.08 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Long aliphatic chain
Oxalyl
MAR-TRE-7f7bb9f0-89
0.500
MAR-TRE-3e4e6814-56
0.436
MAR-TRE-b77b7921-34
0.398
MAR-TRE-9c797165-26
0.398
MAR-TRE-4b834d9a-73
0.391
MAR-TRE-d0525fbf-97
0.389
MAR-TRE-04c86cea-76
0.368
MAR-TRE-7f7bb9f0-33
0.363
MAK-UNK-ca11b4f7-3
0.361
MAR-TRE-67513f76-81
0.347
WIL-UNI-1faa9b10-8
0.344
MAK-UNK-d1e89583-5
0.337
MAR-TRE-3e4e6814-100
0.333
SAD-SAT-689b7d5a-4
0.326
DAR-DIA-842b4336-10
0.325
MAK-UNK-d1e89583-7
0.325
ISA-SCH-8e98219b-4
0.325
DAR-DIA-842b4336-1
0.325
SAN-PRS-52b81272-2
0.325
AAR-POS-d2a4d1df-13
0.321
ALE-HEI-f28a35b5-9
0.321
FRA-FAC-9ed5a63a-1
0.321
MAR-TRE-fd17a9b8-39
0.320
MAR-TRE-4b834d9a-82
0.320
MAK-UNK-ca11b4f7-1
0.320
JOH-IMS-62aeb97d-5
0.320
MAK-UNK-d1e89583-1
0.317
MAR-TRE-74c6519b-68
0.316
MAR-TRE-74c6519b-47
0.315
MAK-UNK-d1e89583-9
0.315
WIL-UNI-5578df48-3
0.315
AUS-ARG-7cfdce8f-11
0.313
ALE-HEI-f28a35b5-15
0.312
MAR-TRE-2fd8122f-69
0.311
MAR-TRE-7f7bb9f0-49
0.310
MAR-TRE-74c6519b-79
0.310
MAR-TRE-3e4e6814-61
0.309
TAM-UNI-c140e31a-10
0.309
AAR-POS-d2a4d1df-11
0.308
MAR-TRE-67513f76-93
0.307
MED-UNK-e6e8ef8a-4
0.307
MAK-UNK-ca11b4f7-2
0.307
MAK-UNK-d1e89583-2
0.306
MAK-UNK-a7b37c5e-1
0.306
JOH-IMS-62aeb97d-2
0.306
WAR-XCH-eb7b662f-3
0.305
KEI-TRE-d5e2018a-81
0.304
MAR-TRE-74c6519b-55
0.304
MAK-UNK-d1e89583-3
0.303
LON-WEI-5e7d1b3e-22
0.303
LON-WEI-4d77710c-22
0.303
MED-UNK-e6e8ef8a-1
0.302
EDG-MED-0da5ad92-2
0.302
MED-UNK-e6e8ef8a-7
0.302
MAK-UNK-a7b37c5e-4
0.301
MAR-TRE-2fd8122f-27
0.301
MAR-TRE-4b834d9a-27
0.300
MAR-TRE-4b834d9a-97
0.300
KEI-TRE-d5e2018a-23
0.300
MAR-TRE-3e4e6814-93
0.300
KEI-TRE-d5e2018a-43
0.299
KEI-TRE-d5e2018a-68
0.299
MED-UNK-e6e8ef8a-3
0.299
MAK-UNK-a7b37c5e-2
0.299
MED-UNK-e6e8ef8a-2
0.299
FRA-FAC-9ed5a63a-2
0.299
DAR-DIA-842b4336-4
0.298
JAN-GHE-83b26c96-19
0.298
JOR-UNI-2fc98d0b-7
0.298
DAR-DIA-23aa0b97-14
0.298
WAR-XCH-eb7b662f-7
0.298
MAK-UNK-d1e89583-8
0.297
WIL-UNI-5578df48-4
0.297
MAR-TRE-04c86cea-97
0.297
WIL-UNI-5578df48-2
0.296
ALE-HEI-f28a35b5-14
0.296
MAR-TRE-9c797165-52
0.293
CHR-SOS-59746812-1
0.293
MAK-UNK-009ebe36-8
0.293
KEI-TRE-d5e2018a-16
0.293
MAR-TRE-2fd8122f-96
0.293
SAN-PRS-52b81272-3
0.293
ISA-SCH-8e98219b-1
0.293
MAR-TRE-9c797165-80
0.292
KEI-TRE-d5e2018a-74
0.292
MAR-TRE-3e4e6814-49
0.292
MAR-TRE-7f7bb9f0-68
0.292
MAR-TRE-b77b7921-80
0.292
MAK-UNK-c749d764-7
0.292
JOR-UNI-2fc98d0b-3
0.291
DUN-NEW-f8ce3686-9
0.291
NAU-LAT-64f4b287-10
0.290
BEN-DND-362d364a-12
0.290
ADA-UNI-f8e79267-4
0.290
ASH-UNK-40b46b30-3
0.290
CHR-SOS-59746812-5
0.290
DRE-WAB-ae4a693c-1
0.290
MAR-TRE-2fd8122f-60
0.290
MAR-TRE-2fd8122f-99
0.290
PET-SGC-b0f8bd49-1
0.290