Molecular Properties | |
SMILES: | CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cncc2-c2ccccc2)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-d07c7800-1
0.670
RAL-THA-d07c7800-6
0.622
RAL-THA-d07c7800-5
0.606
RAL-THA-d07c7800-2
0.596
RAL-THA-d07c7800-3
0.564
ALP-POS-c59291d4-2
0.554
ROB-IMP-e811baff-1
0.444
RUT-UNI-630c5802-2
0.443
RUT-UNI-630c5802-4
0.435
RUT-UNI-630c5802-1
0.425
ALP-POS-bad7201a-14
0.425
ALP-POS-c59291d4-3
0.416
ALP-POS-c59291d4-4
0.415
PET-UNK-7374c256-1
0.410
ALP-POS-8ed8d9ec-7
0.410
RUT-UNI-630c5802-3
0.409
ALP-POS-c0c213c9-5
0.400
ALP-POS-c59291d4-1
0.398
RAL-THA-4a5dabff-8
0.395
ALP-POS-87c86d55-2
0.389
PET-UNK-55f647aa-3
0.376
RAL-THA-4a5dabff-1
0.375
RUT-UNI-630c5802-27
0.372
ALP-POS-d2866bdf-1
0.370
PET-UNK-1901c25b-2
0.369
RUT-UNI-630c5802-26
0.366
PET-UNK-b75fdf9f-1
0.364
ALP-POS-bad7201a-5
0.360
PET-UNK-b75fdf9f-3
0.359
UNK-UNK-2ede4078-44
0.358
ALP-POS-a3de0cb1-1
0.357
ALP-POS-c0c213c9-6
0.354
RUT-UNI-630c5802-24
0.354
RAL-THA-4a5dabff-3
0.345
ALP-POS-a1bdc92a-1
0.345
RAL-THA-4a5dabff-6
0.342
ALP-POS-6d04362c-3
0.342
ALP-POS-6d04362c-4
0.342
ALP-POS-c0c213c9-11
0.339
ALP-POS-a3de0cb1-2
0.339
MAT-POS-ffe83904-1
0.336
RAL-THA-4a5dabff-2
0.333
ALP-POS-8ed8d9ec-1
0.331
PET-UNK-1901c25b-1
0.330
ALP-POS-c0c213c9-12
0.328
EDJ-MED-06d94977-1
0.327
RUT-UNI-630c5802-25
0.325
RUT-UNI-630c5802-6
0.325
ALP-POS-8ed8d9ec-10
0.325
RUT-UNI-630c5802-7
0.319
ALP-POS-bad7201a-7
0.319
MAK-UNK-b7886382-2
0.317
PET-UNK-55f647aa-2
0.308
RUT-UNI-630c5802-5
0.306
ALP-POS-bad7201a-9
0.304
RUT-UNI-630c5802-11
0.303
RUT-UNI-630c5802-10
0.300
HOL-KAN-828c7b64-1
0.299
ALP-POS-8ed8d9ec-12
0.298
RUT-UNI-630c5802-8
0.298
RUT-UNI-630c5802-21
0.293
RAL-THA-4a5dabff-7
0.293
RUT-UNI-630c5802-9
0.291
NAU-LAT-a5c7d7cb-4
0.288
ALP-POS-8ed8d9ec-11
0.288
NIR-WEI-75ed5c39-1
0.288
ALP-POS-a3de0cb1-10
0.287
MAD-UNK-b1ea4171-1
0.286
MAD-UNK-84a4f939-1
0.286
PET-UNK-b75fdf9f-2
0.284
MAT-POS-06036648-3
0.281
UNK-UNK-2ede4078-14
0.280
DAR-DIA-842b4336-10
0.278
ALP-POS-bad7201a-4
0.278
RUT-UNI-630c5802-14
0.276
RUT-UNI-630c5802-12
0.274
PET-UNK-55f647aa-1
0.273
RUT-UNI-630c5802-15
0.272
RUT-UNI-630c5802-20
0.271
MIH-UNI-6b9ca91a-1
0.270
RUT-UNI-630c5802-22
0.267
MAT-POS-06036648-4
0.266
ALP-POS-6d04362c-1
0.265
RUT-UNI-630c5802-17
0.265
RUT-UNI-630c5802-18
0.265
ALP-POS-bad7201a-10
0.263
ALP-POS-8ed8d9ec-5
0.262
WIL-UNI-5578df48-3
0.260
NIM-UNI-7ba87d62-4
0.259
MAR-LAB-efb042c5-6
0.258
JOH-IMS-62aeb97d-5
0.256
RUT-UNI-630c5802-13
0.254
WIL-UNI-5578df48-8
0.252
LON-WEI-5e7d1b3e-74
0.252
LON-WEI-4d77710c-74
0.252
RUT-UNI-630c5802-19
0.252
RUT-UNI-630c5802-16
0.252
RAL-THA-4a5dabff-5
0.248
ALP-POS-c0c213c9-4
0.248
EMI-TUK-a58865cc-6
0.248