Molecular Properties | |
SMILES: | COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccnc3)C2=O)cc1 |
MW: | 441.08 |
Fraction sp3: | 0.19 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 88.6 |
cLogP: | 3.49 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6484077304 |
rhodanine
Thiocarbonyl group
Heteroatom-bonded thiocarbonyls
Thioxo-thiazolidinones
Ester
vinyl michael acceptor1
ene_rhod_A(235)
Dithiocarbamate
Thiocarbonyl_group
Thiazolidinone
ALE-HEI-f28a35b5-9
KEI-TRE-d5e2018a-21
0.649
MAR-TRE-b77b7921-78
0.537
MAR-TRE-9c797165-31
0.526
KEI-TRE-d5e2018a-85
0.475
ALE-HEI-f28a35b5-14
0.393
MAR-TRE-2fd8122f-100
0.393
MAR-TRE-2fd8122f-62
0.392
KEI-TRE-d5e2018a-92
0.380
MAR-TRE-4b834d9a-97
0.365
MAR-TRE-04c86cea-93
0.363
MAR-TRE-4b834d9a-82
0.358
MAR-TRE-fd17a9b8-39
0.358
MAR-TRE-3e4e6814-50
0.354
MAR-TRE-2fd8122f-72
0.347
KEI-TRE-d5e2018a-58
0.346
MAR-TRE-4b834d9a-43
0.346
MAR-TRE-3e4e6814-28
0.343
MAR-TRE-7f7bb9f0-90
0.340
KEI-TRE-d5e2018a-67
0.340
JOH-IMS-62aeb97d-5
0.337
MAR-TRE-9c797165-52
0.337
MAR-TRE-74c6519b-58
0.337
MAR-TRE-9c797165-95
0.336
DAR-DIA-842b4336-11
0.333
MAR-TRE-2fd8122f-14
0.333
MAR-TRE-74c6519b-42
0.330
MAR-TRE-b77b7921-91
0.330
MAR-TRE-67513f76-81
0.329
MAR-TRE-2fd8122f-30
0.327
KEI-TRE-d5e2018a-68
0.327
MAR-TRE-2fd8122f-80
0.324
MAR-TRE-67513f76-93
0.323
MAK-UNK-ca11b4f7-1
0.321
MAR-TRE-9c797165-87
0.321
MAR-TRE-d0525fbf-33
0.321
MAR-TRE-7f7bb9f0-15
0.321
MAR-TRE-3e4e6814-66
0.321
MAR-TRE-9c797165-60
0.320
MAR-TRE-7f7bb9f0-45
0.320
MAR-TRE-9c797165-21
0.317
MAR-TRE-67513f76-55
0.317
MAR-TRE-c317dd82-59
0.317
MAR-TRE-4b834d9a-31
0.317
MAR-TRE-f6f5f473-2
0.317
MAR-TRE-04c86cea-31
0.315
MAR-TRE-9c797165-57
0.314
MAR-TRE-2fd8122f-43
0.311
MAR-TRE-2fd8122f-49
0.311
MAR-TRE-3e4e6814-65
0.311
MAR-TRE-3e4e6814-61
0.311
MAR-TRE-b77b7921-52
0.311
MAR-TRE-04c86cea-5
0.310
MAR-TRE-b77b7921-17
0.310
MAR-TRE-67513f76-87
0.310
MAR-TRE-04c86cea-40
0.310
MAR-TRE-2fd8122f-93
0.309
MAR-TRE-3e4e6814-100
0.308
MAR-TRE-2fd8122f-68
0.308
MAR-TRE-3e4e6814-59
0.308
MAR-TRE-67513f76-13
0.307
MAR-TRE-2fd8122f-20
0.306
KEI-TRE-d5e2018a-83
0.306
MAR-TRE-f6f5f473-36
0.306
DAR-DIA-842b4336-12
0.305
ALE-HEI-f28a35b5-5
0.305
MAR-TRE-67513f76-92
0.305
MAR-TRE-3e4e6814-67
0.304
MAR-TRE-2fd8122f-37
0.304
MAR-TRE-67513f76-73
0.303
MAR-TRE-7f7bb9f0-12
0.303
MAR-TRE-7f7bb9f0-72
0.303
MAR-TRE-4b834d9a-77
0.303
MAR-TRE-3e4e6814-79
0.303
KEI-TRE-d5e2018a-26
0.303
DAR-DIA-842b4336-16
0.302
MED-UNK-e6e8ef8a-3
0.302
MAR-TRE-4b834d9a-96
0.302
CHR-SOS-f7373dd1-6
0.301
MAR-TRE-7f7bb9f0-30
0.301
MAR-TRE-04c86cea-97
0.300
MAR-TRE-3e4e6814-45
0.299
MAR-TRE-f6f5f473-46
0.299
THO-SYG-f9b2970d-2
0.299
MAR-TRE-7f7bb9f0-74
0.299
MAR-TRE-7f7bb9f0-49
0.299
DAR-DIA-842b4336-10
0.298
MAR-TRE-d0525fbf-75
0.298
MAR-TRE-7f7bb9f0-84
0.297
KEI-TRE-d5e2018a-6
0.297
MAR-TRE-2fd8122f-9
0.297
MAR-TRE-74c6519b-56
0.297
KEI-TRE-d5e2018a-88
0.297
SAN-PRS-52b81272-2
0.297
MAR-TRE-b77b7921-70
0.296
MAR-TRE-7f7bb9f0-6
0.296
MAR-TRE-7f7bb9f0-82
0.296
KEI-TRE-d5e2018a-54
0.296
MAR-TRE-7f7bb9f0-56
0.296
MED-UNK-e6e8ef8a-4
0.296
DAR-DIA-842b4336-14
0.296