Molecular Properties | |
SMILES: | C=CCSc1nc2c(cc1C#N)CCCC2 |
MW: | 230.09 |
Fraction sp3: | 0.38 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 36.68 |
cLogP: | 3.11 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3712677461 |
MolPort: | MolPort-000-921-287 |
isolated alkene
MAR-TRE-14ce9fd6-75
0.830
MAR-TRE-14ce9fd6-96
0.644
MAR-TRE-14ce9fd6-19
0.623
MAR-TRE-1c920f6f-25
0.613
MAR-TRE-14ce9fd6-81
0.613
MAR-TRE-14ce9fd6-20
0.613
MAR-TRE-14ce9fd6-11
0.576
MAR-TRE-14ce9fd6-14
0.551
MAR-TRE-1c920f6f-17
0.551
MAR-TRE-14ce9fd6-22
0.545
MAR-TRE-14ce9fd6-12
0.529
MAR-TRE-14ce9fd6-92
0.524
MAR-TRE-14ce9fd6-76
0.523
MAR-TRE-14ce9fd6-91
0.508
MAR-TRE-1c920f6f-38
0.500
MAR-TRE-14ce9fd6-80
0.500
MAR-TRE-1c920f6f-15
0.493
MAR-TRE-1c920f6f-56
0.493
MAR-TRE-14ce9fd6-18
0.486
MAR-TRE-14ce9fd6-42
0.480
MAR-TRE-1c920f6f-11
0.480
MAR-TRE-14ce9fd6-7
0.475
MAR-TRE-0fda4e82-36
0.469
MAR-TRE-14ce9fd6-46
0.465
MAR-TRE-14ce9fd6-5
0.464
MAR-TRE-14ce9fd6-93
0.450
MAR-TRE-0fda4e82-13
0.440
MAR-TRE-1c920f6f-1
0.439
MAR-TRE-1c920f6f-58
0.434
MAR-TRE-14ce9fd6-6
0.429
MAR-TRE-14ce9fd6-40
0.425
MAR-TRE-14ce9fd6-90
0.412
MAR-TRE-1c920f6f-19
0.405
MAR-TRE-0fda4e82-68
0.388
MAR-TRE-6c5ef77a-27
0.321
MAR-TRE-0fda4e82-46
0.310
MAR-TRE-1c920f6f-16
0.304
MAR-TRE-1c920f6f-68
0.304
MAR-TRE-1c920f6f-13
0.293
MAR-TRE-1c920f6f-85
0.288
MAR-TRE-14ce9fd6-15
0.250
MAR-TRE-14ce9fd6-70
0.244
MAR-TRE-14ce9fd6-21
0.226
MAR-TRE-14ce9fd6-35
0.224
MAR-TRE-a3327163-25
0.222
MAR-TRE-6c5ef77a-48
0.221
MAR-TRE-1c920f6f-61
0.220
MAR-TRE-6c5ef77a-31
0.218
MAR-TRE-14ce9fd6-86
0.215
MAR-TRE-a3327163-24
0.211
MAR-TRE-14ce9fd6-33
0.209
MAR-TRE-a3327163-37
0.208
MAR-TRE-6c5ef77a-8
0.207
MAR-TRE-14ce9fd6-50
0.207
MAR-TRE-14ce9fd6-53
0.205
MAR-TRE-14ce9fd6-65
0.203
MAR-TRE-a3327163-41
0.202
MAR-TRE-6c5ef77a-71
0.200
MAR-TRE-fd17a9b8-23
0.198
MAR-TRE-a3327163-82
0.198
MAR-TRE-14ce9fd6-4
0.198
MAR-TRE-0fda4e82-30
0.197
MAR-TRE-0fda4e82-6
0.195
MAR-TRE-6c5ef77a-84
0.195
MAR-TRE-14ce9fd6-77
0.195
MAR-TRE-a3327163-21
0.195
MAR-TRE-1c920f6f-96
0.194
MAR-TRE-1c920f6f-86
0.193
MAR-TRE-14ce9fd6-23
0.193
MAR-TRE-6c5ef77a-89
0.192
MAR-TRE-0fda4e82-12
0.191
MAR-TRE-14ce9fd6-48
0.191
MAR-TRE-14ce9fd6-83
0.189
MAR-TRE-d0525fbf-93
0.189
MAR-TRE-14ce9fd6-57
0.188
MAR-TRE-a3327163-1
0.187
MAR-TRE-0fda4e82-84
0.187
MAR-TRE-1c920f6f-100
0.187
MAR-TRE-4f781e27-98
0.186
MAR-TRE-1c920f6f-18
0.186
MAR-TRE-1c920f6f-10
0.184
MAR-TRE-a3327163-71
0.184
MAR-TRE-0fda4e82-82
0.182
MAR-TRE-1c920f6f-29
0.182
MAR-TRE-1c920f6f-94
0.182
MAR-TRE-1c920f6f-82
0.181
MAR-TRE-1c920f6f-95
0.181
MAT-POS-b5746674-124
0.181
MAR-TRE-0fda4e82-79
0.181
MAR-TRE-14ce9fd6-1
0.180
MAR-TRE-1c920f6f-9
0.179
MAR-TRE-6c5ef77a-68
0.179
MAR-TRE-0fda4e82-31
0.179
MAR-TRE-a3327163-8
0.179
MAR-TRE-1c920f6f-12
0.178
MAR-TRE-1c920f6f-63
0.177
MAR-TRE-0fda4e82-8
0.177
MAR-TRE-0fda4e82-5
0.177
MAR-TRE-a3327163-11
0.176
MAR-TRE-0fda4e82-17
0.176