Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)[N+]1(C)CCCc2ccc(S(N)(=O)=O)cc21 |
MW: | 361.13 |
Fraction sp3: | 0.29 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 102.15 |
cLogP: | 2.15 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quat_N_acyl
quaternary nitrogen
Dye 22
MIH-UNI-6b9ca91a-3
0.452
PET-SGC-05cff2e1-1
0.434
GAB-REV-70cc3ca5-20
0.422
CHR-SOS-e960e883-6
0.411
EDJ-MED-e58735b6-3
0.409
GAB-REV-70cc3ca5-3
0.409
CHR-SOS-e960e883-5
0.402
CHR-SOS-1f323c23-8
0.402
CHR-SOS-1f323c23-5
0.398
CHR-SOS-1f323c23-11
0.396
CHR-SOS-e960e883-4
0.394
CHR-SOS-1f323c23-2
0.390
PED-UNI-292b67d6-1
0.389
PET-SGC-83d43576-1
0.387
CHR-SOS-1f323c23-9
0.379
CHR-SOS-1f323c23-12
0.372
HAR-NEW-e34cb1ae-4
0.370
RAL-THA-6b94ceba-13
0.370
CHR-SOS-1f323c23-3
0.367
PET-SGC-d0fd10df-1
0.367
AAR-POS-d2a4d1df-3
0.361
MAK-UNK-6435e6c2-8
0.361
YUE-FRA-7d798063-1
0.360
CHR-SOS-363cfb78-6
0.356
CHR-SOS-363cfb78-8
0.347
ERI-UCB-5b47150d-4
0.346
MAT-POS-590ac91e-19
0.345
BEN-DND-22e6b372-3
0.344
WIL-MOD-03b86a88-6
0.344
MAT-POS-590ac91e-9
0.341
ALE-HEI-f28a35b5-2
0.341
NAU-LAT-0543f7f2-6
0.340
MAK-UNK-6ca90168-27
0.338
ASH-SAT-43770c7d-9
0.338
BEN-DND-93268d01-11
0.337
BEN-DND-22e6b372-4
0.337
MAT-POS-590ac91e-27
0.337
BEN-DND-93268d01-4
0.337
NAU-LAT-0543f7f2-8
0.337
MAK-UNK-6ca90168-26
0.333
ALE-HEI-f28a35b5-17
0.333
DAR-DIA-0cde14eb-66
0.333
TRY-UNI-714a760b-5
0.333
SCO-VAN-260d9628-1
0.333
WIL-MOD-03b86a88-5
0.333
NAU-LAT-0543f7f2-7
0.330
TRY-UNI-714a760b-16
0.330
CHA-KIN-f512e507-1
0.327
CHR-SOS-1f323c23-6
0.327
ADA-UCB-6c2cb422-4
0.327
MAT-POS-590ac91e-7
0.326
TRY-UNI-714a760b-11
0.326
ALE-HEI-f28a35b5-7
0.326
ERI-UCB-5b47150d-6
0.326
ALE-HEI-f28a35b5-12
0.325
RAL-THA-6b94ceba-15
0.323
DAR-DIA-0cde14eb-68
0.323
MAT-POS-590ac91e-22
0.322
BEN-DND-09b88bf4-5
0.322
ALE-HEI-f28a35b5-3
0.322
MAT-POS-590ac91e-23
0.322
GAB-REV-70cc3ca5-21
0.322
EDG-MED-0da5ad92-4
0.322
BEN-DND-93268d01-9
0.322
ALE-HEI-f28a35b5-6
0.322
TRY-UNI-714a760b-10
0.322
ALE-HEI-f28a35b5-1
0.321
MAT-POS-5d20d11c-1
0.321
MAT-POS-590ac91e-16
0.321
TRY-UNI-714a760b-4
0.321
ERI-UCB-5b47150d-1
0.321
MAT-POS-590ac91e-1
0.321
MAT-POS-590ac91e-2
0.321
CHA-KIN-f512e507-2
0.320
MAK-UNK-7264f48c-4
0.320
ADA-UCB-6c2cb422-2
0.320
RAL-THA-6b94ceba-12
0.320
DAR-DIA-0cde14eb-5
0.319
BEN-DND-09b88bf4-3
0.319
EDG-MED-0da5ad92-9
0.319
BEN-DND-6de5dfa0-3
0.319
NAU-LAT-3f5f3993-5
0.319
MAT-POS-590ac91e-28
0.319
CHR-SOS-363cfb78-2
0.319
MAT-POS-590ac91e-24
0.318
ALE-HEI-f28a35b5-10
0.318
NAU-LAT-0543f7f2-5
0.317
MAK-UNK-7264f48c-5
0.316
DAR-DIA-0cde14eb-6
0.316
DAR-DIA-0cde14eb-7
0.316
DAR-DIA-0cde14eb-8
0.316
MAT-POS-590ac91e-25
0.315
TRY-UNI-714a760b-24
0.315
MAT-POS-590ac91e-15
0.315
EDJ-MED-3c65e9ce-1
0.315
MAT-POS-590ac91e-21
0.315
JAG-UCB-cedd89ab-8
0.315
BEN-DND-93268d01-8
0.315
BEN-DND-6de5dfa0-10
0.315
TRY-UNI-714a760b-12
0.315