Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)CCN1CC(C#N)Cc2ccc(S(N)(=O)=O)cc21 |
MW: | 399.476 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 129.18 |
cLogP: | 1.5685 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Dye 22
HAR-NEW-e34cb1ae-3
0.707
PET-SGC-05cff2e1-1
0.608
GAB-REV-70cc3ca5-3
0.468
PET-SGC-83d43576-1
0.444
PET-SGC-d0fd10df-1
0.423
EDJ-MED-e58735b6-3
0.423
GAB-REV-70cc3ca5-20
0.419
MIH-UNI-6b9ca91a-3
0.419
CHR-SOS-e960e883-5
0.415
CHR-SOS-e960e883-6
0.410
ASH-SAT-43770c7d-9
0.407
YUE-FRA-7d798063-1
0.397
CHR-SOS-e960e883-4
0.394
RAL-THA-6b94ceba-13
0.386
ALE-HEI-f28a35b5-12
0.378
PED-UNI-292b67d6-1
0.376
MAK-UNK-372b0df5-3
0.371
ASH-UNK-40b46b30-10
0.370
ALE-HEI-f28a35b5-10
0.368
MAT-POS-590ac91e-10
0.368
PET-SGC-6e7c5dc0-1
0.366
MAT-POS-590ac91e-15
0.365
MAT-POS-590ac91e-17
0.365
CHR-SOS-1f323c23-8
0.364
TRY-UNI-9f475305-1
0.363
CHR-SOS-1f323c23-5
0.360
BEN-DND-6de5dfa0-7
0.360
TRY-UNI-2eddb1ff-1
0.360
BEN-DND-09b88bf4-6
0.360
CHR-SOS-363cfb78-6
0.360
BEN-DND-93268d01-9
0.358
BEN-DND-09b88bf4-5
0.358
CHR-SOS-1f323c23-11
0.358
BEN-DND-22e6b372-2
0.356
TRY-UNI-714a760b-20
0.356
CHR-SOS-1f323c23-2
0.354
NAU-LAT-3f5f3993-5
0.354
BEN-DND-09b88bf4-3
0.354
BEN-DND-6de5dfa0-3
0.354
THO-SYG-cc9e9a11-4
0.351
BEN-DND-93268d01-8
0.351
EDJ-MED-3c65e9ce-1
0.351
BEN-DND-22e6b372-3
0.350
MAT-POS-590ac91e-7
0.347
MAT-POS-590ac91e-23
0.344
MAK-UNK-0b1cbb06-5
0.344
BEN-DND-93268d01-4
0.343
RAL-THA-6b94ceba-15
0.343
MAK-UNK-372b0df5-2
0.343
CHR-SOS-1f323c23-9
0.343
NAU-LAT-0543f7f2-8
0.342
MAK-UNK-6ca90168-26
0.341
TRY-UNI-714a760b-5
0.340
EDJ-MED-c9f55a56-1
0.340
BEN-DND-6de5dfa0-5
0.340
DAR-DIA-0cde14eb-78
0.340
BEN-DND-6de5dfa0-15
0.340
GAB-REV-70cc3ca5-19
0.340
PET-SGC-175e168c-1
0.340
TRY-UNI-1fd04853-1
0.340
SAM-UNK-2684b532-9
0.339
CHR-SOS-363cfb78-8
0.339
NAT-WAB-78d8bb1c-1
0.339
MAT-POS-590ac91e-6
0.337
ANN-UNI-98d2bf15-1
0.337
JOH-UNI-abfda500-6
0.337
BEN-DND-93268d01-7
0.337
BEN-DND-22e6b372-1
0.337
CHR-SOS-1f323c23-12
0.336
DAR-DIA-0cde14eb-74
0.336
WIL-MOD-03b86a88-6
0.336
NAU-LAT-0543f7f2-7
0.336
NAU-LAT-0543f7f2-5
0.336
DAR-DIA-0cde14eb-14
0.333
PET-SGC-276eba5a-1
0.333
ALP-POS-f13221e1-4
0.333
MAT-POS-590ac91e-9
0.333
BEN-DND-93268d01-5
0.333
MAK-UNK-7264f48c-3
0.333
NAU-LAT-0543f7f2-6
0.333
DAR-DIA-0cde14eb-63
0.333
ALP-POS-95b75b4d-2
0.333
MAT-POS-590ac91e-11
0.333
CHR-SOS-1f323c23-3
0.333
EDJ-MED-3c65e9ce-4
0.333
RAL-THA-901e9a10-3
0.330
TRY-UNI-2eddb1ff-6
0.330
BEN-DND-6de5dfa0-13
0.330
BEN-DND-93268d01-12
0.330
BEN-DND-93268d01-6
0.330
BEN-DND-6de5dfa0-14
0.330
MAT-POS-590ac91e-14
0.330
BEN-DND-22e6b372-4
0.330
MIH-UNI-6b9ca91a-1
0.330
TRY-UNI-714a760b-10
0.330
EDG-MED-0da5ad92-4
0.330
ALE-HEI-f28a35b5-6
0.330
BEN-DND-93268d01-11
0.330
GAB-REV-70cc3ca5-21
0.330
WIL-MOD-03b86a88-5
0.327