Molecular Properties | |
SMILES: | CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nncc2-c2ccccc2)cc1 |
MW: | 445.16 |
Fraction sp3: | 0.17 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 80.12 |
cLogP: | 4.59 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-c59291d4-2
RAL-THA-d07c7800-4
0.670
RAL-THA-d07c7800-3
0.622
RAL-THA-d07c7800-2
0.619
ALP-POS-c59291d4-2
0.608
RAL-THA-d07c7800-5
0.596
RAL-THA-d07c7800-6
0.593
ROB-IMP-e811baff-1
0.490
ALP-POS-bad7201a-14
0.471
RUT-UNI-630c5802-1
0.468
ALP-POS-c59291d4-4
0.461
ALP-POS-c59291d4-3
0.459
ALP-POS-c59291d4-1
0.442
RAL-THA-4a5dabff-8
0.436
RUT-UNI-630c5802-2
0.434
ALP-POS-87c86d55-2
0.431
RUT-UNI-630c5802-3
0.426
RAL-THA-4a5dabff-1
0.420
PET-UNK-b75fdf9f-3
0.418
ALP-POS-c0c213c9-5
0.417
ALP-POS-d2866bdf-1
0.413
RUT-UNI-630c5802-4
0.413
RUT-UNI-630c5802-27
0.413
PET-UNK-b75fdf9f-1
0.408
RUT-UNI-630c5802-26
0.407
ALP-POS-bad7201a-5
0.402
PET-UNK-1901c25b-2
0.398
RUT-UNI-630c5802-24
0.394
ALP-POS-c0c213c9-6
0.394
ALP-POS-6d04362c-3
0.393
ALP-POS-6d04362c-4
0.381
ALP-POS-a1bdc92a-1
0.374
RAL-THA-4a5dabff-2
0.373
RUT-UNI-630c5802-25
0.372
MAT-POS-ffe83904-1
0.372
RAL-THA-4a5dabff-6
0.368
PET-UNK-55f647aa-3
0.366
PET-UNK-7374c256-1
0.361
ALP-POS-8ed8d9ec-7
0.361
RAL-THA-4a5dabff-3
0.361
ALP-POS-a3de0cb1-1
0.360
EDJ-MED-06d94977-1
0.356
ALP-POS-c0c213c9-11
0.355
ALP-POS-a3de0cb1-2
0.353
RUT-UNI-630c5802-5
0.353
ALP-POS-c0c213c9-12
0.342
UNK-UNK-2ede4078-44
0.336
UNK-UNK-2ede4078-14
0.333
MAD-UNK-84a4f939-1
0.333
MAD-UNK-b1ea4171-1
0.333
RUT-UNI-630c5802-6
0.328
MAT-POS-06036648-3
0.328
ALP-POS-8ed8d9ec-10
0.328
RUT-UNI-630c5802-9
0.325
ALP-POS-8ed8d9ec-1
0.322
RUT-UNI-630c5802-8
0.322
PET-UNK-1901c25b-1
0.321
RAL-THA-4a5dabff-7
0.317
HOL-KAN-828c7b64-1
0.312
ALP-POS-8ed8d9ec-12
0.311
RUT-UNI-630c5802-7
0.311
PET-UNK-b75fdf9f-2
0.310
ALP-POS-bad7201a-9
0.307
ALP-POS-6d04362c-1
0.303
ALP-POS-bad7201a-7
0.300
PET-UNK-55f647aa-2
0.299
MAT-POS-06036648-4
0.298
MAK-UNK-b7886382-2
0.298
RUT-UNI-630c5802-13
0.296
RUT-UNI-630c5802-21
0.296
RUT-UNI-630c5802-20
0.296
RUT-UNI-630c5802-10
0.292
ALP-POS-8ed8d9ec-11
0.291
RUT-UNI-630c5802-22
0.291
NAU-LAT-a5c7d7cb-4
0.291
RUT-UNI-630c5802-17
0.289
RUT-UNI-630c5802-18
0.289
RUT-UNI-630c5802-14
0.289
RUT-UNI-630c5802-12
0.287
RUT-UNI-630c5802-11
0.285
RUT-UNI-630c5802-16
0.285
ALP-POS-6d04362c-5
0.280
NIR-WEI-75ed5c39-1
0.280
ALP-POS-7c842ab8-1
0.279
RUT-UNI-630c5802-19
0.276
ALP-POS-8ed8d9ec-5
0.275
RUT-UNI-630c5802-15
0.274
DAR-DIA-667e571f-5
0.270
ALP-POS-a3de0cb1-10
0.267
ALP-POS-87c86d55-1
0.267
DAR-DIA-093892e4-5
0.267
DAR-DIA-093892e4-11
0.267
RAL-THA-4a5dabff-4
0.265
OLG-UNK-911c2067-1
0.265
RUT-UNI-630c5802-23
0.264
PET-UNK-55f647aa-1
0.264
ALP-POS-c0c213c9-8
0.264
CHO-MSK-00c5269a-1
0.263
ALP-POS-bad7201a-15
0.263
ALP-POS-6d04362c-2
0.263
CHO-MSK-00c5269a-3
0.263