Molecular Properties | |
SMILES: | Cc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1 |
MW: | 373.518 |
Fraction sp3: | 0.48 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 8 |
TPSA: | 38.77 |
cLogP: | 4.17102 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
Long aliphatic chain
AAR-POS-d2a4d1df-7
MAK-UNK-212f693e-15
0.440
MAK-UNK-a7992eb3-15
0.420
AAR-POS-d2a4d1df-7
0.411
MAK-UNK-212f693e-7
0.390
MAK-UNK-a7992eb3-16
0.388
MAK-UNK-6435e6c2-3
0.387
MAK-UNK-10dfa458-1
0.385
MAK-UNK-212f693e-8
0.385
LON-WEI-8f408cad-7
0.385
AAR-POS-0daf6b7e-13
0.385
MAK-UNK-a7992eb3-17
0.379
MAK-UNK-a7992eb3-14
0.376
MAK-UNK-a7992eb3-1
0.371
MAK-UNK-a7992eb3-10
0.367
MAK-UNK-212f693e-6
0.364
MAK-UNK-a7992eb3-11
0.352
MAK-UNK-10dfa458-20
0.346
MAK-UNK-acefcb18-29
0.344
MAK-UNK-a7992eb3-13
0.343
MAK-UNK-009ebe36-10
0.340
JAR-KUA-41bd5a3d-15
0.330
MAK-UNK-acefcb18-30
0.305
MAK-UNK-902cc841-2
0.293
MAK-UNK-acefcb18-8
0.292
MAK-UNK-a7992eb3-12
0.292
MAK-UNK-e4a48a85-16
0.287
MAK-UNK-e4a48a85-22
0.284
MAK-UNK-7c9d1431-21
0.281
MAK-UNK-212f693e-16
0.280
MAK-UNK-212f693e-18
0.279
MAK-UNK-212f693e-34
0.279
MAK-UNK-212f693e-35
0.279
MAK-UNK-e4a48a85-24
0.279
MAK-UNK-212f693e-23
0.277
MAK-UNK-212f693e-32
0.276
MAK-UNK-212f693e-31
0.276
MAK-UNK-212f693e-10
0.273
GIA-UNK-595fac82-5
0.273
MAK-UNK-e4a48a85-15
0.273
MAK-UNK-e4a48a85-20
0.273
MAK-UNK-e4a48a85-21
0.270
MAK-UNK-31051d4e-6
0.267
MAK-UNK-acefcb18-20
0.267
MAK-UNK-3f402c2b-22
0.264
MAK-UNK-212f693e-17
0.262
MAK-UNK-212f693e-2
0.259
MAK-UNK-212f693e-4
0.256
MAK-UNK-e4a48a85-25
0.255
MAK-UNK-acefcb18-3
0.253
MAK-UNK-acefcb18-15
0.253
DRA-CSI-0a78d9ba-13
0.252
JAR-KUA-8c13982c-7
0.250
AAR-POS-d2a4d1df-25
0.247
AHN-SAT-de2502ba-8
0.247
ALP-POS-bad7201a-9
0.245
MED-UNK-28939ac5-7
0.245
MAK-UNK-212f693e-12
0.245
MAK-UNK-212f693e-22
0.244
MAK-UNK-212f693e-21
0.244
LON-WEI-4d77710c-35
0.244
LON-WEI-5e7d1b3e-35
0.244
MAT-POS-b5746674-108
0.244
MAK-UNK-acefcb18-1
0.242
MAR-TRE-04c86cea-75
0.241
MAK-UNK-212f693e-24
0.239
AHN-SAT-02ef6d10-9
0.239
MAK-UNK-212f693e-26
0.237
JAR-KUA-41bd5a3d-9
0.235
THO-SYG-98fc3427-8
0.234
MAK-UNK-212f693e-19
0.233
MAK-UNK-212f693e-27
0.233
MAK-UNK-212f693e-25
0.233
MAK-UNK-212f693e-29
0.233
MAK-UNK-e4a48a85-8
0.233
MAK-UNK-212f693e-33
0.233
MAK-UNK-6ca90168-20
0.233
MED-COV-4280ac29-17
0.232
SAD-SAT-581007d4-4
0.232
THO-SYG-98fc3427-10
0.231
MAK-UNK-31051d4e-5
0.231
MAK-UNK-212f693e-13
0.231
MAK-UNK-212f693e-28
0.231
MAR-TRE-6a44bbf2-12
0.228
MAT-POS-ea426761-56
0.228
MAK-UNK-ec98eaf6-5
0.227
NIM-UNI-43fe0159-10
0.227
DRA-CSI-0a78d9ba-6
0.226
MAK-UNK-af83ef51-33
0.224
MAK-UNK-212f693e-11
0.223
MAT-POS-590ac91e-10
0.223
AHN-SAT-02ef6d10-2
0.223
WAR-XCH-79d12f6e-4
0.223
MAR-TRE-dab8f6ea-41
0.223
UNK-UNK-2ede4078-98
0.222
MAK-UNK-acefcb18-23
0.222
MAK-UNK-212f693e-9
0.222
MAK-UNK-acefcb18-26
0.221
GIA-UNK-5ec6c2b8-3
0.221
RED-RED-10c9212c-17
0.220
AAR-POS-d2a4d1df-24
0.220