Molecular Properties | |
SMILES: | CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1 |
MW: | 419.14 |
Fraction sp3: | 0.23 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 89.77 |
cLogP: | 3.83 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
ALP-POS-c59291d4-2
RAL-THA-4a5dabff-6
0.717
RAL-THA-4a5dabff-4
0.667
RAL-THA-4a5dabff-5
0.634
RAL-THA-4a5dabff-8
0.600
ALP-POS-c59291d4-2
0.491
RUT-UNI-630c5802-18
0.461
RAL-THA-4a5dabff-2
0.457
RUT-UNI-630c5802-19
0.442
RAL-THA-4a5dabff-1
0.440
RUT-UNI-630c5802-24
0.439
ALP-POS-c59291d4-4
0.438
RUT-UNI-630c5802-21
0.438
RAL-THA-4a5dabff-3
0.433
ALP-POS-d2866bdf-1
0.433
RUT-UNI-630c5802-17
0.433
RUT-UNI-630c5802-27
0.431
RUT-UNI-630c5802-22
0.430
ROB-IMP-e811baff-1
0.427
PET-UNK-b75fdf9f-1
0.427
RUT-UNI-630c5802-20
0.425
ALP-POS-bad7201a-5
0.421
PET-UNK-1901c25b-2
0.417
PET-UNK-b75fdf9f-2
0.415
RUT-UNI-630c5802-26
0.413
ALP-POS-c0c213c9-6
0.413
ALP-POS-c59291d4-3
0.412
MAT-POS-ffe83904-1
0.412
ALP-POS-c59291d4-1
0.407
EDJ-MED-06d94977-1
0.402
ALP-POS-87c86d55-2
0.398
MAR-LAB-ca4662a6-7
0.398
RUT-UNI-630c5802-1
0.397
RUT-UNI-630c5802-23
0.396
ALP-POS-6d04362c-4
0.386
ALP-POS-6d04362c-3
0.386
ALP-POS-bad7201a-14
0.382
AAR-POS-8a4e0f60-4
0.371
MAT-POS-06036648-3
0.368
RUT-UNI-630c5802-25
0.366
HOL-KAN-828c7b64-1
0.361
ALP-POS-a3de0cb1-7
0.357
MAT-POS-bfb445d4-1
0.356
MAT-POS-3b92565d-14
0.356
BEN-DND-61647d40-12
0.356
BEN-DND-02317c5c-12
0.356
MAR-LAB-ca4662a6-8
0.356
EDJ-MED-06d94977-2
0.356
MAT-POS-06036648-4
0.347
ANT-DIA-62e4526e-1
0.347
BEN-DND-61647d40-2
0.346
AAR-POS-8a4e0f60-8
0.345
UNK-UNK-2ede4078-81
0.343
MAT-POS-06036648-9
0.343
ALP-POS-87c86d55-1
0.342
AAR-POS-8a4e0f60-1
0.339
MAR-LAB-ff9967db-24
0.339
ALP-POS-75715966-5
0.339
NAU-LAT-3f5f3993-4
0.337
ALP-POS-8ed8d9ec-14
0.336
MAT-POS-3b92565d-13
0.333
ALP-POS-a3de0cb1-8
0.331
ALP-POS-75715966-1
0.331
AAR-POS-8a4e0f60-7
0.330
ALP-POS-a3de0cb1-10
0.330
AAR-POS-8a4e0f60-6
0.327
AAR-POS-8a4e0f60-5
0.325
CHO-MSK-00c5269a-1
0.325
ANT-OPE-45835252-1
0.324
DAR-DIA-667e571f-5
0.323
MAR-LAB-ff9967db-19
0.322
MAR-LAB-ff9967db-30
0.322
DAR-DIA-093892e4-7
0.321
ALP-POS-6d04362c-1
0.321
MAT-POS-06036648-5
0.319
WIL-UNI-2e73223c-3
0.317
RAL-THA-d07c7800-1
0.317
MAT-POS-c79fcd02-1
0.316
MAD-UNK-84a4f939-1
0.316
MAD-UNK-b1ea4171-1
0.316
OLG-UNK-911c2067-1
0.316
MAR-LAB-ff9967db-40
0.315
UNK-UNK-2ede4078-94
0.315
WIL-UNI-2e73223c-1
0.314
ALP-POS-6d04362c-2
0.313
ALP-POS-bad7201a-15
0.313
ALP-POS-bad7201a-9
0.313
CHO-MSK-00c5269a-3
0.313
MAR-LAB-ff9967db-38
0.313
MAT-POS-06036648-1
0.312
ALP-POS-c0c213c9-15
0.310
MAR-LAB-ff9967db-27
0.310
MAR-LAB-ff9967db-4
0.310
DAR-DIA-667e571f-1
0.308
MAR-LAB-ff9967db-3
0.307
PET-UNK-1901c25b-3
0.307
PET-UNK-7374c256-2
0.307
CHO-MSK-00c5269a-2
0.305
DAR-DIA-093892e4-5
0.305
RUT-UNI-630c5802-5
0.304
ALP-POS-a3de0cb1-3
0.302