Molecular Properties | |
SMILES: | CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1 |
MW: | 416.14 |
Fraction sp3: | 0.33 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 92.78 |
cLogP: | 2.9 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6362940158 |
MolPort: | MolPort-002-307-866 |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
Hetero_hetero
MAR-TRE-fd17a9b8-64
0.460
KEI-TRE-d5e2018a-22
0.444
CHR-SOS-7098f804-8
0.372
BEN-DND-76ad4ac9-6
0.357
KEI-TRE-d5e2018a-28
0.351
MAR-TRE-fd17a9b8-50
0.351
MAR-TRE-f6f5f473-29
0.351
MAR-TRE-799db12b-34
0.347
GIA-UNK-5ec6c2b8-4
0.342
TAT-ENA-80bfd3e5-48
0.340
KEN-MCD-6084b33e-1
0.337
MAR-TRE-6a44bbf2-65
0.337
MAK-UNK-7c9d1431-11
0.337
TAT-ENA-80bfd3e5-43
0.337
MAR-TRE-fd17a9b8-47
0.337
MAR-TRE-fd17a9b8-100
0.337
MAR-TRE-fd17a9b8-22
0.337
PEI-IMP-3d837503-1
0.333
CHR-SOS-7098f804-9
0.329
MAR-TRE-6a44bbf2-43
0.326
AHN-SAT-de2502ba-6
0.326
MAR-TRE-fd17a9b8-4
0.323
HIR-FOR-a67ea703-1
0.321
AHN-SAT-de2502ba-5
0.319
ANT-OPE-7824651a-2
0.318
NAU-LAT-64f4b287-8
0.318
MAR-TRE-4f781e27-67
0.316
MAR-TRE-d0525fbf-90
0.312
CAS-DEP-167c18e3-2
0.312
GIA-UNK-eaadd1d4-3
0.311
KEI-TRE-d5e2018a-73
0.311
KEI-TRE-d5e2018a-38
0.308
GIA-UNK-595fac82-4
0.307
BEN-DND-031a96cc-5
0.304
DRA-CSI-3ab97369-1
0.304
BEN-DND-031a96cc-4
0.304
MAR-TRE-2fd8122f-30
0.304
MAT-POS-b5746674-22
0.302
MAR-TRE-6a44bbf2-100
0.301
AHN-SAT-de2502ba-4
0.301
JAG-SYN-9c2cd0bd-9
0.299
IND-SYN-6c8299e8-9
0.298
MAR-TRE-74c6519b-66
0.297
MAK-UNK-009ebe36-2
0.297
MAR-TRE-a3327163-44
0.297
MAR-TRE-a9136c7b-64
0.296
MAT-POS-b5746674-53
0.296
DAN-MCD-5c762fbe-1
0.295
ANT-OPE-7824651a-1
0.295
AAR-POS-0daf6b7e-32
0.294
MAK-UNK-6435e6c2-5
0.294
AAR-UNI-c25c2f1e-30
0.293
MAR-TRE-fd17a9b8-42
0.293
MAR-TRE-1c920f6f-90
0.293
MAR-TRE-fd17a9b8-74
0.289
MAR-TRE-c317dd82-78
0.288
MAR-TRE-fd17a9b8-2
0.286
KAY-MCD-59dc2eb3-1
0.284
DAN-MCD-0742953f-1
0.284
JAG-SYN-9c2cd0bd-14
0.284
MAK-UNK-009ebe36-7
0.283
JOH-UNI-522b0723-13
0.283
MAR-TRE-2fd8122f-33
0.282
FAR-UNI-736b943a-2
0.281
LON-WEI-120e5cf5-15
0.281
MAR-TRE-6a44bbf2-86
0.281
MAR-TRE-fd17a9b8-15
0.281
KEI-TRE-d5e2018a-53
0.280
AAR-UNI-c25c2f1e-39
0.280
JAG-UCB-ef2c0e8e-8
0.280
BEN-DND-362d364a-5
0.279
KEN-MCD-4729dc98-1
0.279
MAR-TRE-2fd8122f-71
0.279
MAT-POS-b5746674-55
0.279
MAR-TRE-3e4e6814-54
0.279
DRA-CSI-3ab97369-7
0.279
MAR-TRE-04c86cea-46
0.277
MAR-TRE-8190bb11-100
0.277
KEI-TRE-d5e2018a-13
0.276
DAN-MCD-68a9aade-1
0.276
DAN-MCD-a37c31cb-1
0.276
DAN-MCD-e5161b06-1
0.276
MAR-TRE-8190bb11-87
0.276
SIM-SYN-a98e6a07-1
0.275
JAG-SYN-9c2cd0bd-8
0.275
MAR-TRE-3e4e6814-23
0.275
PEI-IMP-ca0b2813-3
0.274
MAK-UNK-7c9d1431-4
0.274
TAT-ENA-80bfd3e5-25
0.274
JOH-UNI-522b0723-12
0.274
BEN-DND-031a96cc-7
0.274
MAT-POS-b5746674-10
0.274
MAK-UNK-69bf97dd-1
0.274
MAT-POS-e10a589d-2
0.273
TAT-ENA-80bfd3e5-1
0.273
BEN-DND-03ad4429-4
0.273
MAK-UNK-009ebe36-3
0.272
BEN-DND-362d364a-1
0.271
MAR-TRE-fd17a9b8-92
0.270
SAD-SAT-89668ff1-2
0.270