Molecular Properties | |
SMILES: | N#CC1CN(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cnccc2C2CC2)C1 |
MW: | 459.11 |
Fraction sp3: | 0.38 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 115.19 |
cLogP: | 2.58 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
ALP-POS-df536be7-3
0.697
ALP-POS-d054b76b-5
0.627
ALP-POS-d054b76b-6
0.606
ALP-POS-95b75b4d-5
0.463
MAT-POS-bb423b95-4
0.463
ALP-POS-d7944b10-12
0.450
ALP-POS-d7944b10-14
0.409
ALP-POS-d7944b10-15
0.397
ALP-POS-95b75b4d-10
0.392
ALP-POS-df536be7-2
0.391
ALP-POS-d7944b10-3
0.390
ALP-POS-6479a3a9-1
0.390
ALP-POS-d7944b10-17
0.386
ALP-POS-6479a3a9-2
0.385
ALP-POS-6479a3a9-5
0.383
ALP-POS-bb8a3193-1
0.380
ALP-POS-d7944b10-13
0.378
ALP-POS-d7944b10-18
0.375
MIC-UNK-06e5f114-4
0.372
SAD-SAT-24589cd1-9
0.372
ALP-POS-d7944b10-9
0.368
EDJ-MED-3c65e9ce-2
0.366
ALP-POS-d7944b10-7
0.365
ALP-POS-d7944b10-11
0.365
ALP-POS-6479a3a9-4
0.360
MIC-UNK-06e5f114-3
0.360
ALP-POS-d7944b10-5
0.358
ALP-POS-d7944b10-4
0.358
ALP-POS-d7944b10-8
0.356
EDJ-MED-e9694d2b-1
0.355
ERI-UCB-9c7ec71b-2
0.355
ALP-POS-d7944b10-6
0.353
BEN-DND-d1eb1f41-4
0.352
ALP-POS-d7944b10-10
0.342
SAD-SAT-24589cd1-10
0.339
ALP-UNI-8d415491-1
0.336
SAD-SAT-7d5528d9-6
0.333
ALP-POS-d7944b10-2
0.330
JOH-IMS-d6628593-2
0.330
MIC-UNK-06e5f114-1
0.328
MIC-UNK-06e5f114-2
0.325
STU-CHA-128b80be-1
0.325
TRY-UNI-9f475305-1
0.325
ALP-POS-bb8a3193-6
0.323
ALP-POS-df536be7-6
0.319
EDG-MED-0da5ad92-7
0.318
SAD-SAT-7d5528d9-35
0.316
ALP-POS-6f6ae286-6
0.315
BEN-DND-f06bfa8e-3
0.315
EDJ-MED-1981ceba-4
0.315
STU-CHA-128b80be-2
0.313
BEN-DND-d1eb1f41-6
0.312
STU-CHA-6d5cfe2b-1
0.304
IND-SYN-2c708b29-3
0.304
MAK-UNK-10799360-10
0.303
ALP-POS-d054b76b-3
0.302
PET-UNK-6da3dcd8-17
0.299
PET-UNK-6da3dcd8-7
0.298
PET-SGC-276eba5a-1
0.298
MIC-UNK-37660950-4
0.297
NAU-LAT-30527ac5-2
0.295
RAL-THA-6b94ceba-15
0.291
MIC-UNK-37660950-3
0.290
PET-UNK-6da3dcd8-15
0.290
PET-UNK-6da3dcd8-5
0.289
WIL-MOD-03b86a88-3
0.288
RAL-THA-6b94ceba-12
0.288
ALP-POS-bb8a3193-7
0.288
BAR-COM-0f94fc3d-44
0.287
EDJ-MED-343bb62d-4
0.286
RAL-THA-ee48ba5f-3
0.286
EDJ-MED-139368ae-4
0.286
ALP-POS-d054b76b-4
0.285
WIL-MOD-03b86a88-2
0.283
MAK-UNK-6ca90168-23
0.283
PET-UNK-6da3dcd8-16
0.283
EDJ-MED-ee742daa-4
0.282
PET-UNK-6da3dcd8-6
0.281
RAL-THA-2d450e86-28
0.281
PET-UNK-dd44aeb6-3
0.281
EDJ-MED-487c5e9f-6
0.280
ALP-POS-95b75b4d-7
0.278
THO-SYG-cc9e9a11-3
0.277
RAL-THA-6b94ceba-14
0.277
NAU-LAT-0543f7f2-4
0.276
ALP-POS-df536be7-5
0.276
DAR-DIA-23e5a6a0-25
0.275
TRY-UNI-9f475305-9
0.275
NAU-LAT-0543f7f2-7
0.274
MAT-POS-3b92565d-7
0.274
MIC-UNK-ea979c74-3
0.274
EDJ-MED-343bb62d-3
0.274
PET-UNK-615ad708-4
0.274
PET-UNK-19e211a9-3
0.274
PET-UNK-615ad708-1
0.274
MIC-UNK-df9dcda8-1
0.274
HAR-NEW-e34cb1ae-4
0.273
ALP-POS-bb8a3193-2
0.273
ALP-POS-95b75b4d-4
0.273
MIC-UNK-df9dcda8-3
0.272