Molecular Properties | |
SMILES: | CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cnc(-c3ccccc3)c2)cc1 |
MW: | 444.16 |
Fraction sp3: | 0.16 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 67.23 |
cLogP: | 5.19 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-c59291d4-2
RAL-THA-d07c7800-2
0.656
RAL-THA-d07c7800-6
0.652
RAL-THA-d07c7800-4
0.606
RAL-THA-d07c7800-1
0.596
RAL-THA-d07c7800-3
0.591
ALP-POS-c59291d4-2
0.549
ROB-IMP-e811baff-1
0.440
RUT-UNI-630c5802-3
0.431
RUT-UNI-630c5802-2
0.426
ALP-POS-c0c213c9-5
0.423
RUT-UNI-630c5802-1
0.421
ALP-POS-bad7201a-14
0.421
ALP-POS-c59291d4-3
0.412
ALP-POS-c59291d4-4
0.411
RUT-UNI-630c5802-4
0.405
ALP-POS-87c86d55-2
0.398
ALP-POS-c59291d4-1
0.394
ALP-POS-8ed8d9ec-7
0.393
PET-UNK-7374c256-1
0.393
UNK-UNK-2ede4078-44
0.393
RAL-THA-4a5dabff-8
0.391
RUT-UNI-630c5802-26
0.387
RAL-THA-4a5dabff-1
0.385
RUT-UNI-630c5802-27
0.381
ALP-POS-a1bdc92a-1
0.367
ALP-POS-d2866bdf-1
0.367
PET-UNK-b75fdf9f-1
0.361
ALP-POS-c0c213c9-11
0.360
PET-UNK-55f647aa-3
0.359
ALP-POS-a3de0cb1-2
0.358
ALP-POS-bad7201a-5
0.357
PET-UNK-b75fdf9f-3
0.356
PET-UNK-1901c25b-2
0.354
ALP-POS-a3de0cb1-1
0.354
ALP-POS-c0c213c9-6
0.351
RUT-UNI-630c5802-24
0.351
ALP-POS-bad7201a-7
0.350
ALP-POS-c0c213c9-12
0.348
ALP-POS-6d04362c-3
0.339
ALP-POS-6d04362c-4
0.339
EDJ-MED-06d94977-1
0.336
ALP-POS-8ed8d9ec-10
0.333
MAT-POS-ffe83904-1
0.333
RUT-UNI-630c5802-25
0.333
RAL-THA-4a5dabff-2
0.330
ALP-POS-8ed8d9ec-12
0.328
ALP-POS-8ed8d9ec-1
0.328
RAL-THA-4a5dabff-6
0.328
RUT-UNI-630c5802-8
0.328
PET-UNK-1901c25b-1
0.327
RUT-UNI-630c5802-6
0.322
RAL-THA-4a5dabff-3
0.319
HOL-KAN-828c7b64-1
0.317
PET-UNK-55f647aa-2
0.316
RUT-UNI-630c5802-5
0.315
ALP-POS-bad7201a-9
0.313
NAU-LAT-a5c7d7cb-4
0.308
RUT-UNI-630c5802-7
0.306
MAK-UNK-b7886382-2
0.304
RUT-UNI-630c5802-12
0.303
RUT-UNI-630c5802-9
0.299
ALP-POS-c0c213c9-4
0.299
RUT-UNI-630c5802-10
0.298
MAD-UNK-b1ea4171-1
0.294
MAD-UNK-84a4f939-1
0.294
RUT-UNI-630c5802-11
0.290
MAT-POS-06036648-3
0.289
ALP-POS-bad7201a-4
0.287
PET-UNK-b75fdf9f-2
0.282
PET-UNK-55f647aa-1
0.281
RAL-THA-4a5dabff-7
0.280
RUT-UNI-630c5802-16
0.280
RUT-UNI-630c5802-21
0.280
UNK-UNK-2ede4078-14
0.278
ALP-POS-8ed8d9ec-11
0.275
RUT-UNI-630c5802-14
0.274
RUT-UNI-630c5802-18
0.274
MAT-POS-06036648-4
0.273
ALP-POS-c0c213c9-14
0.269
RUT-UNI-630c5802-20
0.269
RUT-UNI-630c5802-22
0.264
NIR-WEI-75ed5c39-1
0.264
ALP-POS-6d04362c-1
0.263
RUT-UNI-630c5802-17
0.263
ALP-POS-a3de0cb1-10
0.263
RUT-UNI-630c5802-13
0.262
ALP-POS-8ed8d9ec-5
0.260
RUT-UNI-630c5802-15
0.260
JAR-KUA-672ec752-7
0.257
ALP-POS-a3de0cb1-7
0.256
MAR-LAB-efb042c5-6
0.255
ALP-POS-8ed8d9ec-13
0.252
ALP-POS-a3de0cb1-9
0.252
LON-WEI-5e7d1b3e-74
0.250
RUT-UNI-630c5802-19
0.250
ALP-POS-bad7201a-10
0.250
LON-WEI-4d77710c-74
0.250
DAR-DIA-667e571f-5
0.248
ALP-POS-bad7201a-6
0.248
CHO-MSK-00c5269a-1
0.248