Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)CCC1(N)c2cc(S(N)(=O)=O)ccc2CCC1CCN[SH](=O)=O |
MW: | 495.16 |
Fraction sp3: | 0.43 |
HBA: | 7 |
HBD: | 5 |
Rotatable Bonds: | 9 |
TPSA: | 174.34 |
cLogP: | 0.68 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
thiols
thiol
GAB-REV-70cc3ca5-3
0.422
PET-SGC-05cff2e1-1
0.417
PET-SGC-83d43576-1
0.415
PET-SGC-d0fd10df-1
0.409
MIH-UNI-6b9ca91a-3
0.405
HAR-NEW-e34cb1ae-4
0.397
GAB-REV-70cc3ca5-20
0.390
EDJ-MED-e58735b6-3
0.381
CHR-SOS-e960e883-6
0.372
CHR-SOS-e960e883-5
0.365
ALE-HEI-f28a35b5-12
0.365
RAL-THA-6b94ceba-13
0.361
ASH-UNK-40b46b30-10
0.360
CHR-SOS-e960e883-4
0.359
MAK-UNK-6ca90168-26
0.359
MAT-POS-590ac91e-10
0.356
PED-UNI-292b67d6-1
0.352
MAT-POS-590ac91e-9
0.350
BEN-DND-93268d01-5
0.350
DAR-DIA-23e5a6a0-21
0.347
MAK-UNK-372b0df5-3
0.346
BEN-DND-93268d01-4
0.346
GAB-REV-70cc3ca5-12
0.345
ALE-HEI-f28a35b5-10
0.343
PET-SGC-6e7c5dc0-1
0.340
MAT-POS-590ac91e-17
0.340
NAU-LAT-0543f7f2-5
0.339
ALP-POS-f13221e1-4
0.336
DAR-DIA-23e5a6a0-22
0.336
NAU-LAT-0543f7f2-8
0.333
BEN-DND-93268d01-6
0.333
DAR-DIA-23e5a6a0-28
0.331
DAR-DIA-0cde14eb-78
0.330
MAT-POS-590ac91e-24
0.330
EDJ-MED-c9f55a56-1
0.330
MAT-POS-044491d2-2
0.328
WIL-MOD-03b86a88-6
0.327
CHR-SOS-1f323c23-12
0.327
PET-SGC-2e937068-1
0.327
BEN-DND-93268d01-7
0.327
MAT-POS-590ac91e-25
0.327
MAT-POS-590ac91e-6
0.327
RAL-THA-901e9a10-1
0.325
MAK-UNK-7264f48c-3
0.325
CHR-SOS-1f323c23-11
0.325
ADA-UCB-6c2cb422-4
0.325
DAR-DIA-0cde14eb-2
0.324
EDJ-MED-e58735b6-2
0.324
MAT-POS-590ac91e-7
0.324
DAR-DIA-23e5a6a0-24
0.322
CHR-SOS-1f323c23-9
0.322
THO-SYG-cc9e9a11-2
0.321
MAK-UNK-372b0df5-2
0.321
RAL-THA-6b94ceba-15
0.321
BEN-DND-6de5dfa0-14
0.321
ALE-HEI-f28a35b5-3
0.320
BEN-DND-09b88bf4-5
0.320
BEN-DND-93268d01-9
0.320
MAT-POS-590ac91e-23
0.320
ALE-HEI-f28a35b5-6
0.320
EDG-MED-0da5ad92-4
0.320
TRY-UNI-714a760b-10
0.320
DAR-DIA-23e5a6a0-27
0.320
SIM-DEM-163f01e0-1
0.320
ASH-SAT-43770c7d-9
0.320
CHR-SOS-1f323c23-8
0.319
RAL-THA-6b94ceba-14
0.319
WIL-MOD-03b86a88-5
0.319
WAR-XCH-e55cba98-11
0.319
BEN-DND-6de5dfa0-15
0.318
EDG-MED-0da5ad92-9
0.318
TRY-UNI-714a760b-5
0.317
DAR-DIA-23e5a6a0-30
0.317
CHR-SOS-1f323c23-5
0.317
NAU-LAT-0543f7f2-7
0.316
DAR-DIA-0cde14eb-1
0.315
ALP-POS-95b75b4d-4
0.315
DAR-DIA-0cde14eb-61
0.315
DAR-DIA-0cde14eb-64
0.315
BEN-DND-93268d01-8
0.314
MAT-POS-590ac91e-15
0.314
EDJ-MED-3c65e9ce-1
0.314
DAR-DIA-23e5a6a0-23
0.314
CHR-SOS-1f323c23-3
0.314
GAB-REV-70cc3ca5-8
0.314
NAU-LAT-0543f7f2-6
0.313
WIL-MOD-03b86a88-2
0.313
DAR-DIA-0cde14eb-63
0.312
ASH-UNK-40b46b30-11
0.312
BEN-DND-6de5dfa0-16
0.312
BEN-DND-6de5dfa0-7
0.312
NIR-THE-b7e8e081-2
0.312
BEN-DND-09b88bf4-6
0.312
CHO-MSK-6e55470f-4
0.312
RAL-THA-901e9a10-4
0.311
CHR-SOS-1f323c23-2
0.311
EDJ-MED-3c65e9ce-4
0.311
TRY-UNI-714a760b-6
0.311
RAL-THA-901e9a10-5
0.311
MAT-POS-044491d2-1
0.311