Molecular Properties | |
SMILES: | O=C(Nn1cnc2ccccc21)C(Cc1ccsc1)c1ccc(N2CCCCC2=O)cc1 |
MW: | 444.16 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 67.23 |
cLogP: | 4.71 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Singel acyclic N-N bonds
ALP-POS-a3de0cb1-7
0.685
ALP-POS-a3de0cb1-8
0.556
ALP-POS-bad7201a-8
0.514
ALP-POS-a3de0cb1-12
0.491
ALP-POS-8ed8d9ec-3
0.463
ALP-POS-8ed8d9ec-8
0.460
ALP-POS-a3de0cb1-13
0.448
BAR-COM-0f94fc3d-12
0.356
JAN-GHE-5a013bed-2
0.353
MAT-POS-c478e61b-2
0.352
RAL-THA-4a5dabff-5
0.348
BAR-COM-0f94fc3d-10
0.346
ALP-POS-8ed8d9ec-9
0.341
BAR-COM-0f94fc3d-32
0.339
RAL-THA-4a5dabff-7
0.336
RAL-THA-4a5dabff-4
0.333
ALP-POS-a3de0cb1-10
0.333
RAL-THA-4a5dabff-6
0.331
KRI-MAR-d2e3ef86-2
0.325
MAT-POS-3b92565d-11
0.324
JAN-GHE-f4ca5a00-9
0.316
MAT-POS-3b92565d-10
0.315
BAR-COM-0f94fc3d-24
0.312
BAR-COM-0f94fc3d-37
0.308
BAR-COM-0f94fc3d-42
0.304
MAT-POS-c478e61b-1
0.303
MAT-POS-3b92565d-12
0.303
JAN-GHE-f4ca5a00-7
0.300
MAT-POS-06036648-8
0.299
JAN-GHE-f4ca5a00-1
0.297
ALP-POS-a3de0cb1-3
0.294
TAT-ENA-80bfd3e5-33
0.294
ALP-POS-8ed8d9ec-7
0.288
PET-UNK-7374c256-1
0.288
ALP-POS-bad7201a-7
0.288
JAN-GHE-f4ca5a00-3
0.286
MAK-UNK-acefcb18-15
0.282
ALP-POS-6d04362c-3
0.278
ALP-POS-bad7201a-13
0.277
BAR-COM-0f94fc3d-8
0.273
BAR-COM-0f94fc3d-29
0.270
RUT-UNI-630c5802-22
0.268
PET-UNK-1901c25b-2
0.268
RUT-UNI-630c5802-24
0.266
ALP-POS-a3de0cb1-16
0.264
ALP-POS-8ed8d9ec-15
0.262
RAL-THA-4a5dabff-2
0.258
ALP-POS-6d04362c-4
0.258
MAR-TRE-9d18ae8c-65
0.256
RUT-UNI-630c5802-18
0.256
MAK-UNK-902cc841-4
0.252
ALP-POS-bad7201a-9
0.252
ALP-POS-c59291d4-4
0.252
RUT-UNI-630c5802-27
0.252
ALP-POS-c59291d4-3
0.252
ALP-POS-d2866bdf-1
0.246
BAR-COM-0f94fc3d-53
0.246
RAL-THA-4a5dabff-1
0.246
RAL-THA-4a5dabff-8
0.244
RUT-UNI-630c5802-23
0.244
RUT-UNI-630c5802-19
0.244
RUT-UNI-630c5802-21
0.242
MAR-TRE-67513f76-4
0.241
ROB-IMP-e811baff-1
0.240
ALP-POS-bad7201a-5
0.240
PET-UNK-b75fdf9f-1
0.240
ALP-POS-c59291d4-2
0.238
MAK-UNK-212f693e-15
0.238
JAN-GHE-74b8b0cb-2
0.237
RUT-UNI-630c5802-26
0.236
ALP-POS-c0c213c9-6
0.236
RUT-UNI-630c5802-17
0.236
MAK-UNK-6435e6c2-3
0.235
ALP-POS-95f71980-10
0.234
PET-UNK-b75fdf9f-2
0.234
RUT-UNI-630c5802-20
0.232
MAK-UNK-c8c8f7e2-6
0.231
RUT-UNI-630c5802-1
0.231
MAK-UNK-7a704a63-20
0.231
RUT-UNI-630c5802-25
0.230
ALP-POS-c59291d4-1
0.230
MAK-UNK-902cc841-2
0.229
MAR-TRE-f6f5f473-8
0.227
BEN-BAS-0534ec5c-1
0.226
RAL-THA-4a5dabff-3
0.226
HOL-KAN-828c7b64-1
0.225
AME-NAT-624a42b4-1
0.223
MAR-TRE-c8530538-4
0.223
MAT-POS-ffe83904-1
0.221
MAK-UNK-212f693e-6
0.220
MAK-UNK-212f693e-16
0.220
MAK-UNK-1e8f9e3c-4
0.220
MAK-UNK-c8c8f7e2-20
0.219
MAR-TRE-a9136c7b-45
0.218
MAK-UNK-c8c8f7e2-17
0.218
MAK-UNK-902cc841-3
0.218
BEN-VAN-5787f7d3-12
0.217
MAK-UNK-7a704a63-18
0.217
MAK-UNK-c8c8f7e2-11
0.217
MAK-UNK-7a704a63-6
0.217