Molecular Properties | |
SMILES: | Cc1nc2n(c(=O)c1C)[C@H](CC(=O)Nc1cccnc1)CS2 |
MW: | 316.1 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 76.88 |
cLogP: | 1.93 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter82_pyridinium
MAR-TRE-7f7bb9f0-72
0.650
MAR-TRE-9c797165-22
0.600
MAR-TRE-4b834d9a-74
0.570
THO-SYG-f9b2970d-2
0.418
MED-UNK-e6e8ef8a-4
0.410
THO-SYG-f9b2970d-1
0.409
DAR-DIA-842b4336-11
0.407
MED-UNK-e6e8ef8a-3
0.402
FRA-FAC-9ed5a63a-1
0.395
AAR-POS-d2a4d1df-13
0.395
ALE-HEI-f28a35b5-9
0.395
MED-UNK-e6e8ef8a-5
0.390
DAR-DIA-842b4336-12
0.390
ALE-HEI-f28a35b5-5
0.390
MED-UNK-e6e8ef8a-2
0.386
FRA-FAC-9ed5a63a-2
0.386
JOH-IMS-62aeb97d-5
0.384
MAR-TRE-67513f76-81
0.375
MAR-TRE-74c6519b-54
0.367
KEI-TRE-d5e2018a-77
0.366
MAR-TRE-b77b7921-53
0.366
MAK-UNK-ca11b4f7-1
0.365
MAR-TRE-4b834d9a-96
0.362
CHR-SOS-59746812-3
0.362
MAR-TRE-2fd8122f-30
0.361
MAR-TRE-7f7bb9f0-12
0.361
DAR-DIA-842b4336-14
0.360
MAR-TRE-2fd8122f-43
0.358
DAR-DIA-842b4336-13
0.357
MED-UNK-e6e8ef8a-6
0.357
MAR-TRE-67513f76-69
0.357
MAR-TRE-f6f5f473-71
0.356
THO-SYG-f9b2970d-5
0.356
MAR-TRE-67513f76-13
0.356
ALE-HEI-f28a35b5-14
0.354
DAR-DIA-842b4336-3
0.354
DAR-DIA-842b4336-16
0.353
MAR-TRE-67513f76-73
0.352
MAR-TRE-9c797165-94
0.352
MAR-TRE-9c797165-21
0.351
MAR-TRE-67513f76-92
0.351
MAR-TRE-7f7bb9f0-76
0.350
SAD-SAT-cefd50cc-7
0.350
MAK-UNK-c749d764-27
0.349
CHR-SOS-f7373dd1-6
0.348
MAR-TRE-04c86cea-96
0.347
DAR-DIA-23aa0b97-16
0.345
MAR-TRE-67513f76-93
0.345
MAR-TRE-b77b7921-52
0.344
CHR-SOS-59746812-4
0.344
MAR-TRE-2fd8122f-46
0.343
MAR-TRE-2fd8122f-80
0.343
DAR-DIA-842b4336-2
0.341
MAK-UNK-a7b37c5e-4
0.341
MAR-TRE-2fd8122f-99
0.341
CHR-SOS-f7373dd1-3
0.340
MAR-TRE-7f7bb9f0-68
0.340
MAR-TRE-d0525fbf-64
0.340
MAR-TRE-3e4e6814-49
0.340
MAR-TRE-7f7bb9f0-8
0.340
MAR-TRE-7f7bb9f0-82
0.340
MAR-TRE-67513f76-22
0.340
SAD-SAT-cefd50cc-6
0.340
MAR-TRE-7f7bb9f0-15
0.340
MAR-TRE-9c797165-87
0.340
MAR-TRE-d0525fbf-33
0.340
MAR-TRE-f6f5f473-85
0.340
AUS-ARG-7cfdce8f-11
0.337
CHR-SOS-59746812-2
0.337
MAR-TRE-4b834d9a-31
0.337
MAR-TRE-b77b7921-91
0.337
MAR-TRE-2fd8122f-37
0.337
TRY-UNI-bbd40bb4-3
0.337
MAR-TRE-7f7bb9f0-49
0.333
DAR-DIA-842b4336-10
0.333
SAN-PRS-52b81272-2
0.333
MAR-TRE-9c797165-57
0.333
MAR-TRE-2fd8122f-94
0.333
MAR-TRE-9c797165-14
0.333
KEI-TRE-d5e2018a-68
0.333
MAR-TRE-04c86cea-41
0.333
MAR-TRE-04c86cea-64
0.330
MAR-TRE-9c797165-38
0.330
MAR-TRE-3e4e6814-47
0.330
MAR-TRE-2fd8122f-2
0.330
CHR-SOS-59746812-1
0.330
MAR-TRE-9c797165-52
0.330
MAK-UNK-a7b37c5e-1
0.329
MAK-UNK-c749d764-17
0.329
SAD-SAT-24589cd1-4
0.329
THO-SYG-f9b2970d-6
0.327
MAR-TRE-7f7bb9f0-84
0.327
KEI-TRE-d5e2018a-6
0.327
MAR-TRE-2fd8122f-9
0.327
MAR-TRE-3e4e6814-100
0.327
MAR-TRE-2fd8122f-72
0.326
MAR-TRE-9c797165-60
0.326
KEI-TRE-d5e2018a-74
0.326
NAU-LAT-64f4b287-10
0.326
MAR-TRE-74c6519b-91
0.326