Molecular Properties | |
SMILES: | CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C |
MW: | 326.11 |
Fraction sp3: | 0.28 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 62.98 |
cLogP: | 3.66 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2442699325 |
MolPort: | MolPort-000-922-449 |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
MAR-TRE-1c920f6f-81
0.600
MAR-TRE-a3327163-76
0.506
MAR-TRE-1c920f6f-61
0.409
MAR-TRE-1c920f6f-17
0.379
MAR-TRE-1c920f6f-15
0.371
MAR-TRE-a3327163-24
0.338
MAR-TRE-a3327163-30
0.333
MAR-TRE-a3327163-37
0.333
MAR-TRE-0fda4e82-6
0.330
MAR-TRE-8a25d817-83
0.329
MAR-TRE-a3327163-82
0.326
UNK-CYC-68f84b31-6
0.324
MAR-TRE-6c5ef77a-71
0.322
MAR-TRE-a3327163-36
0.316
MAR-TRE-0fda4e82-84
0.315
UNK-CYC-68f84b31-75
0.308
MAR-TRE-a3327163-6
0.307
MAR-TRE-a3327163-5
0.306
MAR-TRE-a3327163-21
0.306
MAR-TRE-6c5ef77a-48
0.305
MAR-TRE-0fda4e82-24
0.303
MAR-TRE-a3327163-25
0.302
MAR-TRE-6c5ef77a-31
0.301
MAR-TRE-0fda4e82-30
0.300
MAR-TRE-1c920f6f-56
0.298
MAR-TRE-14ce9fd6-86
0.298
MAR-TRE-0fda4e82-40
0.293
MAR-TRE-1c920f6f-13
0.293
MAR-TRE-1c920f6f-42
0.292
MAR-TRE-1c920f6f-14
0.292
UNK-CYC-68f84b31-52
0.291
MAR-TRE-6c5ef77a-18
0.291
MAR-TRE-a3327163-8
0.287
MAR-TRE-a3327163-10
0.287
MAR-TRE-14ce9fd6-50
0.287
MAR-TRE-6c5ef77a-10
0.287
UNK-CYC-68f84b31-36
0.287
ALP-POS-88a7a97e-44
0.287
MAR-TRE-1c920f6f-94
0.286
MAR-TRE-0fda4e82-82
0.286
MAR-TRE-1c920f6f-53
0.286
MAR-TRE-14ce9fd6-65
0.286
MAR-TRE-a3327163-11
0.284
MAR-TRE-6c5ef77a-93
0.283
MAR-TRE-6c5ef77a-5
0.283
MAK-UNK-f983951f-5
0.282
MAR-TRE-0fda4e82-1
0.281
MAR-TRE-14ce9fd6-48
0.280
MAR-TRE-14ce9fd6-70
0.279
MAR-TRE-6c5ef77a-68
0.276
MAR-TRE-1c920f6f-10
0.275
MAR-TRE-a3327163-72
0.274
MAR-TRE-0fda4e82-13
0.274
MAR-TRE-14ce9fd6-43
0.274
MAR-TRE-0fda4e82-72
0.273
MAR-TRE-1c920f6f-38
0.273
MAR-TRE-14ce9fd6-83
0.273
MAR-TRE-14ce9fd6-19
0.273
MAR-TRE-1c920f6f-29
0.272
MAR-TRE-1c920f6f-20
0.271
MAR-TRE-14ce9fd6-27
0.271
MAR-TRE-6c5ef77a-14
0.271
MAK-UNK-be3f299e-2
0.270
MAR-TRE-0fda4e82-60
0.270
MAR-TRE-1c920f6f-25
0.270
MAR-TRE-14ce9fd6-20
0.270
MAR-TRE-a3327163-15
0.269
MAR-TRE-a3327163-29
0.269
MAR-TRE-6c5ef77a-33
0.268
MAR-TRE-6c5ef77a-64
0.268
MAR-TRE-0fda4e82-12
0.266
MAR-TRE-1c920f6f-11
0.265
MAR-TRE-1c920f6f-26
0.265
MAR-TRE-a3327163-60
0.265
MAR-TRE-a3327163-18
0.265
MAR-TRE-0fda4e82-10
0.265
MAR-TRE-14ce9fd6-4
0.264
MAR-TRE-4f781e27-98
0.264
MAR-TRE-14ce9fd6-22
0.264
MAR-TRE-6c5ef77a-26
0.263
MAR-TRE-a3327163-80
0.263
MAR-TRE-1c920f6f-30
0.263
MAR-TRE-1c920f6f-49
0.263
MAR-TRE-14ce9fd6-37
0.263
MAR-TRE-6c5ef77a-96
0.263
MAR-TRE-0fda4e82-31
0.263
NAU-LAT-445f63e5-4
0.261
MAR-TRE-6c5ef77a-23
0.261
MAR-TRE-6c5ef77a-67
0.260
MAR-TRE-a3327163-88
0.260
MAR-TRE-1c920f6f-100
0.260
PET-UNK-bbe8d7ff-2
0.260
MAR-TRE-a3327163-1
0.260
MAR-TRE-6c5ef77a-2
0.260
MAR-TRE-6c5ef77a-58
0.260
MAK-UNK-f983951f-13
0.260
MAR-TRE-0fda4e82-68
0.260
MAR-TRE-0fda4e82-76
0.258
MAR-TRE-0fda4e82-46
0.257
MAT-POS-b5746674-123
0.257