Molecular Properties | |
SMILES: | CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 |
MW: | 418.15 |
Fraction sp3: | 0.22 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 76.88 |
cLogP: | 4.44 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
ALP-POS-c59291d4-2
RAL-THA-4a5dabff-4
0.723
RAL-THA-4a5dabff-7
0.717
RAL-THA-4a5dabff-5
0.705
ALP-POS-c59291d4-2
0.576
EDJ-MED-06d94977-1
0.500
ALP-POS-87c86d55-2
0.472
ALP-POS-bad7201a-14
0.471
RAL-THA-4a5dabff-8
0.463
ROB-IMP-e811baff-1
0.462
ALP-POS-c59291d4-4
0.447
RUT-UNI-630c5802-18
0.441
MAT-POS-06036648-3
0.439
ALP-POS-c59291d4-3
0.432
RUT-UNI-630c5802-17
0.427
RUT-UNI-630c5802-22
0.425
RUT-UNI-630c5802-19
0.423
RUT-UNI-630c5802-24
0.421
RAL-THA-4a5dabff-1
0.420
RUT-UNI-630c5802-20
0.419
RUT-UNI-630c5802-21
0.419
RUT-UNI-630c5802-1
0.416
ALP-POS-d2866bdf-1
0.413
RUT-UNI-630c5802-27
0.413
MAT-POS-06036648-4
0.412
PET-UNK-b75fdf9f-1
0.408
ALP-POS-bad7201a-5
0.402
RAL-THA-4a5dabff-3
0.400
RAL-THA-4a5dabff-2
0.398
PET-UNK-1901c25b-2
0.398
PET-UNK-b75fdf9f-2
0.396
ALP-POS-c0c213c9-6
0.394
RUT-UNI-630c5802-26
0.394
MAT-POS-3b92565d-14
0.392
BEN-DND-61647d40-12
0.392
MAT-POS-bfb445d4-1
0.392
BEN-DND-02317c5c-12
0.392
RUT-UNI-630c5802-23
0.391
ALP-POS-c59291d4-1
0.389
ALP-POS-6d04362c-4
0.381
ALP-POS-6d04362c-3
0.381
MAR-LAB-ca4662a6-7
0.376
MAT-POS-06036648-9
0.375
ALP-POS-8ed8d9ec-11
0.373
MAT-POS-ffe83904-1
0.372
DAR-DIA-667e571f-5
0.370
RAL-THA-d07c7800-1
0.368
ALP-POS-8ed8d9ec-5
0.366
BEN-DND-61647d40-2
0.365
AAR-POS-8a4e0f60-4
0.365
MAR-LAB-ca4662a6-8
0.364
ANT-DIA-62e4526e-1
0.354
ALP-POS-a3de0cb1-7
0.351
RUT-UNI-630c5802-25
0.350
EDJ-MED-06d94977-2
0.350
ALP-POS-a3de0cb1-10
0.349
ALP-POS-a1bdc92a-1
0.349
ALP-POS-a3de0cb1-1
0.348
HOL-KAN-828c7b64-1
0.344
NAU-LAT-3f5f3993-4
0.343
RAL-THA-d07c7800-6
0.343
RAL-THA-d07c7800-2
0.342
RAL-THA-d07c7800-4
0.342
MAT-POS-3b92565d-13
0.340
RAL-THA-d07c7800-3
0.339
ALP-POS-a3de0cb1-8
0.336
AAR-POS-8a4e0f60-1
0.333
AAR-POS-8a4e0f60-6
0.333
MAR-LAB-ff9967db-24
0.333
ALP-POS-8ed8d9ec-14
0.331
RUT-UNI-630c5802-5
0.331
ANT-OPE-45835252-1
0.330
RAL-THA-d07c7800-5
0.328
AAR-POS-8a4e0f60-8
0.328
ALP-POS-6d04362c-1
0.327
MAR-LAB-ff9967db-4
0.325
RUT-UNI-630c5802-9
0.325
DAR-DIA-667e571f-1
0.325
ALP-POS-87c86d55-1
0.324
MAT-POS-06036648-5
0.324
UNK-UNK-2ede4078-81
0.324
MAT-POS-c79fcd02-1
0.322
OLG-UNK-911c2067-1
0.321
ALP-POS-bad7201a-9
0.319
CHO-MSK-00c5269a-1
0.319
MAR-LAB-ff9967db-19
0.317
MAR-LAB-ff9967db-30
0.316
DAR-DIA-093892e4-7
0.315
MAD-UNK-84a4f939-1
0.310
MAD-UNK-b1ea4171-1
0.310
DAR-DIA-093892e4-11
0.310
MAR-LAB-ff9967db-40
0.310
AAR-POS-8a4e0f60-5
0.310
UNK-UNK-2ede4078-94
0.308
WIL-UNI-2e73223c-1
0.308
ALP-POS-a3de0cb1-3
0.307
ALP-POS-6d04362c-2
0.307
ALP-POS-bad7201a-15
0.307
CHO-MSK-00c5269a-3
0.307
MAT-POS-06036648-6
0.305
ALP-POS-6d04362c-5
0.302