Molecular Properties | |
SMILES: | O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccnc1 |
MW: | 427.07 |
Fraction sp3: | 0.2 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 80.76 |
cLogP: | 3.43 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-7644325254 |
MolPort: | MolPort-000-504-362 |
rhodanine
Thiocarbonyl group
Heteroatom-bonded thiocarbonyls
Thioxo-thiazolidinones
vinyl michael acceptor1
ene_rhod_A(235)
Dithiocarbamate
Thiocarbonyl_group
Thiazolidinone
ALE-HEI-f28a35b5-9
KEI-TRE-d5e2018a-63
0.649
MAR-TRE-9c797165-31
0.525
MAR-TRE-b77b7921-78
0.505
KEI-TRE-d5e2018a-85
0.490
MAR-TRE-7f7bb9f0-28
0.418
ALE-HEI-f28a35b5-14
0.382
MAR-TRE-2fd8122f-72
0.352
MAR-TRE-2fd8122f-62
0.345
MAR-TRE-4b834d9a-97
0.345
MAR-TRE-04c86cea-93
0.343
MAR-TRE-2fd8122f-71
0.342
MAR-TRE-fd17a9b8-39
0.339
MAR-TRE-4b834d9a-82
0.339
MAR-TRE-2fd8122f-100
0.336
MAR-TRE-2fd8122f-43
0.330
KEI-TRE-d5e2018a-37
0.330
MAR-TRE-2fd8122f-91
0.330
MAR-TRE-4b834d9a-45
0.330
MAR-TRE-2fd8122f-14
0.328
KEI-TRE-d5e2018a-6
0.327
MAR-TRE-7f7bb9f0-84
0.327
MAR-TRE-2fd8122f-9
0.327
DAR-DIA-842b4336-11
0.327
MAR-TRE-2fd8122f-20
0.325
MAR-TRE-74c6519b-42
0.324
MAR-TRE-b77b7921-91
0.324
KEI-TRE-d5e2018a-65
0.321
KEI-TRE-d5e2018a-92
0.321
MAR-TRE-9c797165-57
0.321
MAR-TRE-74c6519b-58
0.318
MAR-TRE-9c797165-52
0.317
MAR-TRE-d0525fbf-80
0.317
MAR-TRE-d0525fbf-33
0.316
MAR-TRE-7f7bb9f0-15
0.316
KEI-TRE-d5e2018a-5
0.315
DAR-DIA-842b4336-12
0.313
MAR-TRE-67513f76-97
0.312
MAR-TRE-f6f5f473-2
0.312
MAR-TRE-3e4e6814-28
0.312
MAR-TRE-2fd8122f-37
0.311
MAR-TRE-4b834d9a-31
0.311
KEI-TRE-d5e2018a-46
0.311
MAR-TRE-04c86cea-31
0.310
MAR-TRE-3e4e6814-50
0.308
MAR-TRE-04c86cea-97
0.308
MAR-TRE-2fd8122f-80
0.307
MAR-TRE-67513f76-81
0.307
MAR-TRE-2fd8122f-39
0.306
MAR-TRE-2fd8122f-49
0.306
MAR-TRE-3e4e6814-65
0.306
MAR-TRE-b77b7921-17
0.306
MAR-TRE-04c86cea-5
0.306
MAR-TRE-67513f76-87
0.305
MAR-TRE-9c797165-87
0.304
DAR-DIA-842b4336-14
0.304
MAR-TRE-3e4e6814-66
0.304
MAR-TRE-9c797165-12
0.303
MAR-TRE-9c797165-48
0.303
MAR-TRE-7f7bb9f0-45
0.302
MAR-TRE-3e4e6814-80
0.301
ALB-THE-e2bfce8e-1
0.301
MAR-TRE-04c86cea-7
0.301
MAK-UNK-ca11b4f7-1
0.300
JOH-IMS-62aeb97d-5
0.300
MAR-TRE-2fd8122f-54
0.300
DAR-DIA-842b4336-13
0.300
MAR-TRE-67513f76-92
0.300
CHA-MCP-85291e1d-4
0.299
MAR-TRE-2fd8122f-30
0.298
MAR-TRE-7f7bb9f0-72
0.298
MAR-TRE-3e4e6814-79
0.298
MAR-TRE-7f7bb9f0-81
0.297
KEI-TRE-d5e2018a-68
0.297
DAR-DIA-842b4336-16
0.297
MAR-TRE-fd17a9b8-76
0.297
KEI-TRE-d5e2018a-96
0.297
MAR-TRE-3e4e6814-61
0.295
MAR-TRE-b77b7921-52
0.295
MAR-TRE-04c86cea-40
0.294
TAM-UNI-c140e31a-7
0.293
MAR-TRE-2fd8122f-93
0.293
DAR-DIA-842b4336-10
0.293
MAK-UNK-c749d764-13
0.292
MAR-TRE-3e4e6814-100
0.292
MAR-TRE-7f7bb9f0-82
0.292
SAN-PRS-52b81272-2
0.292
MAR-TRE-3e4e6814-59
0.291
MAR-TRE-7f7bb9f0-76
0.291
KEI-TRE-d5e2018a-83
0.291
KEI-TRE-d5e2018a-1
0.290
DAR-DIA-23aa0b97-16
0.290
NAU-LAT-64f4b287-10
0.290
MAR-TRE-67513f76-13
0.290
MAR-TRE-2fd8122f-99
0.290
MAR-TRE-f6f5f473-36
0.289
SAD-SAT-24589cd1-4
0.289
BRU-UNI-418e22dc-10
0.288
MAR-TRE-2fd8122f-78
0.288
MAR-TRE-9c797165-21
0.288
MAR-TRE-c317dd82-59
0.288