Molecular Properties | |
SMILES: | O=C(Cn1nnc2ccccc21)C(Cc1ccsc1)c1ccccc1 |
MW: | 347.11 |
Fraction sp3: | 0.15 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 47.78 |
cLogP: | 4.09 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
ALP-POS-c59291d4-2
RAL-THA-4a5dabff-5
0.756
RAL-THA-4a5dabff-6
0.723
RAL-THA-4a5dabff-7
0.667
RAL-THA-4a5dabff-1
0.518
RUT-UNI-630c5802-18
0.489
ALP-POS-c59291d4-1
0.473
RUT-UNI-630c5802-17
0.473
RUT-UNI-630c5802-22
0.468
RUT-UNI-630c5802-19
0.467
PET-UNK-b75fdf9f-1
0.467
RUT-UNI-630c5802-24
0.463
RUT-UNI-630c5802-20
0.462
RUT-UNI-630c5802-21
0.462
ALP-POS-d2866bdf-1
0.457
RAL-THA-4a5dabff-3
0.457
PET-UNK-b75fdf9f-2
0.452
ALP-POS-c59291d4-4
0.447
RUT-UNI-630c5802-23
0.443
ALP-POS-bad7201a-5
0.442
RUT-UNI-630c5802-27
0.439
RAL-THA-4a5dabff-2
0.438
PET-UNK-1901c25b-2
0.438
RUT-UNI-630c5802-26
0.433
ALP-POS-c0c213c9-6
0.433
ALP-POS-c59291d4-2
0.430
RUT-UNI-630c5802-1
0.427
RAL-THA-4a5dabff-8
0.422
ROB-IMP-e811baff-1
0.420
MAR-LAB-ca4662a6-7
0.420
ALP-POS-6d04362c-3
0.416
ALP-POS-6d04362c-4
0.416
HOL-KAN-828c7b64-1
0.411
ALP-POS-c59291d4-3
0.404
ANT-DIA-62e4526e-1
0.393
MAT-POS-ffe83904-1
0.391
MAR-LAB-ca4662a6-8
0.386
WIL-UNI-2e73223c-1
0.385
EDJ-MED-06d94977-2
0.385
UNK-UNK-2ede4078-81
0.383
ANT-OPE-45835252-1
0.379
NAU-LAT-3f5f3993-4
0.379
RUT-UNI-630c5802-25
0.378
AAR-POS-8a4e0f60-1
0.376
WIL-UNI-2e73223c-3
0.375
UNK-UNK-2ede4078-18
0.374
AAR-POS-8a4e0f60-4
0.372
ALP-POS-6d04362c-1
0.372
MAT-POS-bfb445d4-1
0.371
MAT-POS-3b92565d-14
0.371
BEN-DND-02317c5c-12
0.371
BEN-DND-61647d40-12
0.371
ALP-POS-87c86d55-1
0.367
MAR-LAB-ff9967db-24
0.363
MAT-POS-3b92565d-13
0.359
BEN-DND-61647d40-2
0.358
ALP-POS-bad7201a-14
0.356
ALP-POS-a3de0cb1-7
0.356
AAR-POS-8a4e0f60-8
0.356
OLG-UNK-911c2067-1
0.350
MAD-UNK-84a4f939-1
0.350
MAD-UNK-b1ea4171-1
0.350
ALP-POS-87c86d55-2
0.349
EDJ-MED-06d94977-1
0.347
CHO-MSK-00c5269a-1
0.347
DAR-DIA-093892e4-7
0.343
ALP-POS-c0c213c9-15
0.343
MAR-LAB-ff9967db-30
0.343
MAT-POS-06036648-9
0.340
ALP-POS-6d04362c-5
0.340
UNK-UNK-2ede4078-94
0.337
AAR-POS-8a4e0f60-6
0.337
HOL-KAN-47917554-1
0.336
UNK-UNK-2ede4078-29
0.333
ALP-POS-8ed8d9ec-14
0.333
ALP-POS-6d04362c-2
0.333
ALP-POS-bad7201a-15
0.333
CHO-MSK-00c5269a-3
0.333
MAR-LAB-ff9967db-19
0.330
ALP-POS-a3de0cb1-8
0.327
RUT-UNI-630c5802-9
0.327
ALP-POS-a3de0cb1-10
0.327
PET-UNK-7374c256-2
0.327
PET-UNK-1901c25b-3
0.327
ALP-POS-c0c213c9-3
0.324
DAR-DIA-093892e4-5
0.324
DAR-DIA-093892e4-11
0.324
ALP-POS-75715966-5
0.324
CHO-MSK-00c5269a-2
0.324
MAT-POS-c79fcd02-1
0.324
ALP-POS-bad7201a-9
0.320
MAT-POS-06036648-1
0.320
UNK-UNK-2ede4078-8
0.318
DAR-DIA-093892e4-12
0.318
ALP-POS-75715966-1
0.315
DAR-DIA-667e571f-1
0.315
AAR-POS-8a4e0f60-7
0.314
MAT-POS-06036648-5
0.314
MAR-LAB-ff9967db-3
0.313
DAR-DIA-667e571f-4
0.312
DAR-DIA-093892e4-9
0.312