Molecular Properties | |
SMILES: | O=C(S)C1CCN(Cc2ccccc2)CC1 |
MW: | 235.352 |
Fraction sp3: | 0.46 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 20.31 |
cLogP: | 2.355 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
thioester
Thiocarboxylic acids and their derivatives
Thiols
Filter74_thiol
thiols
thiol
reactive_carbonyls
thioles_(not_aromatic)
GIA-UNK-595fac82-5
0.518
GIA-UNK-5ec6c2b8-5
0.500
JOH-IMS-7e73aedd-4
0.500
MAK-UNK-7c9d1431-24
0.481
DRR-IMP-38dce17f-3
0.481
SAD-SAT-1f400d17-1
0.472
DRA-CSI-47e38074-1
0.449
GIA-UNK-5ec6c2b8-1
0.426
GIA-UNK-5ec6c2b8-4
0.426
ANT-OPE-c0c3e7cc-1
0.410
MED-COV-4280ac29-17
0.388
MAR-TRE-66ac689e-83
0.382
MAR-TRE-66ac689e-43
0.377
MAK-UNK-212f693e-15
0.373
AAR-POS-0daf6b7e-30
0.367
MAR-TRE-66ac689e-34
0.366
DRA-CSI-0a78d9ba-1
0.364
MAR-TRE-66ac689e-7
0.347
DRA-CSI-0a78d9ba-5
0.344
STE-KUL-2e0d2e88-7
0.343
MAK-UNK-009ebe36-8
0.342
MAT-POS-b5746674-105
0.341
DRA-CSI-47e38074-2
0.339
MAK-UNK-6435e6c2-9
0.333
AAR-POS-0daf6b7e-26
0.333
JAG-SYN-9c2cd0bd-9
0.333
BEN-DND-7e92b6ca-10
0.333
KRI-MAR-d2e3ef86-5
0.333
MED-COV-4280ac29-25
0.329
SAD-SAT-7d5528d9-7
0.325
MAK-UNK-ec98eaf6-5
0.322
AAR-POS-fca48359-5
0.318
DRA-CSI-0a78d9ba-13
0.318
AHN-SAT-02ef6d10-2
0.313
MAR-TRE-fd17a9b8-44
0.313
JAG-SYN-9c2cd0bd-14
0.312
MED-COV-4280ac29-8
0.311
MAK-UNK-a7992eb3-13
0.309
MAK-UNK-1bb0b7ee-11
0.306
MAR-TRE-f5c2d31c-48
0.306
KRI-MAR-d2e3ef86-2
0.305
MAK-UNK-a7992eb3-10
0.305
SAD-SAT-7d5528d9-21
0.304
FRA-BIO-8bf1eac9-8
0.303
JOO-PER-74f994a9-1
0.302
DRA-CSI-47e38074-12
0.302
DRA-CSI-47e38074-3
0.302
MAT-POS-b5746674-110
0.301
MAK-UNK-ec98eaf6-11
0.300
MAK-UNK-af83ef51-1
0.300
MAK-UNK-31051d4e-2
0.300
MAK-UNK-e4a48a85-4
0.300
DRA-CSI-47e38074-4
0.299
MAK-UNK-a7992eb3-22
0.297
MAK-UNK-a7992eb3-23
0.297
DRR-IMP-38dce17f-4
0.297
UNK-UNK-2ede4078-98
0.297
DRR-IMP-38dce17f-6
0.295
DAN-LON-a5fc619e-10
0.293
MAR-TRE-a9136c7b-89
0.293
AAR-POS-d2a4d1df-24
0.292
MAK-UNK-acefcb18-27
0.292
SAD-SAT-c989feaa-4
0.292
MAR-TRE-fd17a9b8-6
0.291
MAK-UNK-a7992eb3-2
0.290
MAK-UNK-b1d4dcd7-5
0.289
MAK-UNK-a7992eb3-20
0.289
AAR-POS-d2a4d1df-7
0.288
DRA-CSI-47e38074-5
0.288
MAK-UNK-15efde89-1
0.288
MAR-TRE-6a44bbf2-86
0.288
LON-WEI-120e5cf5-15
0.288
MAR-TRE-f6f5f473-89
0.286
MAR-TRE-6a44bbf2-9
0.286
MAR-SOS-82e3a7c7-10
0.286
MAR-SOS-c7881798-11
0.286
MAK-UNK-10dfa458-8
0.286
DUN-NEW-d8381160-1
0.284
LOR-NEU-c8f11034-9
0.284
LON-WEI-120e5cf5-5
0.284
MAK-UNK-b1d4dcd7-4
0.282
BEN-DND-031a96cc-4
0.282
BEN-DND-031a96cc-5
0.282
DRR-IMP-38dce17f-7
0.281
MAK-UNK-6ca90168-14
0.281
MAR-TRE-92684b97-70
0.281
GIA-UNK-5ec6c2b8-2
0.281
MAK-UNK-ec98eaf6-2
0.280
SAD-SAT-29425be4-29
0.280
SAD-SAT-7d5528d9-6
0.280
YOI-UNK-12211982-6
0.280
YOI-UNK-a533afbc-6
0.280
MAK-UNK-1bb0b7ee-8
0.280
MAK-UNK-af83ef51-2
0.279
MAK-UNK-7c9d1431-29
0.279
MED-COV-4280ac29-19
0.278
DRA-CSI-47e38074-11
0.278
JOH-UNI-0e1753c1-3
0.277
JOH-UNI-0e1753c1-2
0.277
AAR-POS-d2a4d1df-35
0.277