Molecular Properties | |
SMILES: | Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1 |
MW: | 298.08 |
Fraction sp3: | 0.25 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 55.14 |
cLogP: | 3.59 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8062511092 |
MolPort: | MolPort-000-633-196 |
MAR-TRE-14ce9fd6-77
0.567
MAR-TRE-14ce9fd6-50
0.559
MAR-TRE-14ce9fd6-57
0.521
MAR-TRE-a3327163-41
0.421
MAR-TRE-0fda4e82-30
0.420
JOH-IMS-0f19a540-10
0.409
MAR-TRE-a3327163-47
0.390
MAR-TRE-1c920f6f-70
0.388
MAR-TRE-1c920f6f-53
0.388
MAR-TRE-1c920f6f-100
0.386
MAR-TRE-0fda4e82-23
0.383
MAR-TRE-a3327163-21
0.382
MAR-TRE-a3327163-6
0.380
MAR-TRE-1c920f6f-14
0.380
MAR-TRE-a3327163-8
0.377
MAR-TRE-a3327163-25
0.377
MAR-TRE-1c920f6f-81
0.373
MAR-TRE-a3327163-11
0.372
MAR-TRE-a3327163-38
0.371
MAR-TRE-1c920f6f-29
0.370
MAR-TRE-1c920f6f-94
0.370
MAR-TRE-1c920f6f-95
0.356
MAR-TRE-a3327163-88
0.353
MAR-TRE-a3327163-29
0.349
MAR-TRE-1c920f6f-20
0.349
MAR-TRE-0fda4e82-9
0.345
MAR-TRE-14ce9fd6-65
0.342
MAR-TRE-a3327163-80
0.341
JOH-IMS-7e73aedd-1
0.329
MAR-TRE-d3c2bf0e-27
0.329
JOH-UNI-e19b918c-9
0.324
MAR-TRE-14ce9fd6-53
0.321
MAR-TRE-e86a56b5-54
0.316
MAR-TRE-fd17a9b8-13
0.313
JOH-UNI-e19b918c-8
0.312
AAR-POS-d2a4d1df-31
0.312
JOH-UNI-e19b918c-4
0.308
MAR-TRE-e86a56b5-80
0.305
MAR-TRE-36bf7dba-42
0.303
MAR-TRE-f5c2d31c-59
0.301
MAR-TRE-fd17a9b8-38
0.298
MAR-TRE-e86a56b5-96
0.296
MAK-UNK-7c9d1431-14
0.293
SAD-SAT-2ceae68f-8
0.293
MAR-TRE-0fda4e82-69
0.291
MAR-TRE-8190bb11-17
0.289
JOH-IMS-7e73aedd-2
0.286
MAR-TRE-04c86cea-98
0.282
MAR-TRE-6c5ef77a-18
0.280
MAR-TRE-6c5ef77a-13
0.278
JOH-IMS-0f19a540-14
0.277
JOH-IMS-0f19a540-11
0.277
JOH-UNI-e19b918c-3
0.275
MAR-TRE-f6f5f473-13
0.274
LON-WEI-4d77710c-73
0.273
MAR-TRE-04c86cea-61
0.273
LON-WEI-5e7d1b3e-73
0.273
MAR-TRE-92684b97-22
0.270
MAR-TRE-fd17a9b8-77
0.270
MAR-TRE-a3327163-60
0.269
MAR-TRE-04c86cea-37
0.269
MAR-TRE-fd17a9b8-7
0.269
JOH-IMS-0f19a540-8
0.267
JOH-IMS-7e73aedd-7
0.267
JOH-UNI-e19b918c-11
0.267
JOH-IMS-0f19a540-1
0.267
MAR-TRE-a3327163-90
0.264
MAR-TRE-a3327163-72
0.264
MAR-TRE-a3327163-79
0.264
MAR-TRE-e86a56b5-95
0.263
MAR-TRE-e86a56b5-78
0.263
MAR-TRE-6c5ef77a-60
0.263
LON-WEI-5e7d1b3e-10
0.262
LON-WEI-4d77710c-10
0.262
MAR-TRE-d0525fbf-13
0.262
JOH-IMS-7e73aedd-9
0.260
JOH-IMS-0f19a540-3
0.260
MAR-TRE-fd17a9b8-44
0.260
MAR-TRE-d0525fbf-57
0.259
MAR-TRE-14ce9fd6-41
0.258
MAR-TRE-6c5ef77a-5
0.258
MAR-TRE-a3327163-30
0.258
MAR-TRE-d0525fbf-19
0.257
MAR-TRE-b77b7921-12
0.257
MAR-TRE-b77b7921-94
0.257
MAR-TRE-a3327163-24
0.257
MAR-TRE-1c920f6f-31
0.256
MAR-TRE-6c5ef77a-9
0.256
MAR-TRE-14ce9fd6-48
0.256
MAR-TRE-e86a56b5-44
0.255
MAR-TRE-14ce9fd6-93
0.255
MAR-TRE-a3327163-18
0.255
MAR-TRE-b77b7921-14
0.255
KOV-VNK-5e1a909f-6
0.255
BRU-UNI-248b30bc-44
0.254
MAR-TRE-a3327163-37
0.253
MAR-TRE-a3327163-67
0.253
MAR-TRE-14ce9fd6-12
0.253
MAR-TRE-d0525fbf-40
0.252
JOH-IMS-0f19a540-2
0.250