Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1CCN(S(=O)(=O)O)c2ccc(Cl)cc21 |
MW: | 417.06 |
Fraction sp3: | 0.16 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 99.6 |
cLogP: | 3.62 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Sulfonic acid
S/PO3 groups
Sulfonic acid
Hetero_hetero
RAL-THA-4aa06b95-1
DAR-DIA-0f2f46c9-4
0.838
DAR-DIA-0f2f46c9-6
0.838
DAR-DIA-0f2f46c9-5
0.838
DAR-DIA-0f2f46c9-3
0.827
DAR-DIA-0f2f46c9-1
0.827
DAR-DIA-0f2f46c9-2
0.827
DAR-DIA-0f2f46c9-7
0.798
DAR-DIA-0f2f46c9-8
0.798
DAR-DIA-0f2f46c9-9
0.798
DAR-DIA-0f2f46c9-13
0.788
DAR-DIA-0f2f46c9-14
0.788
EDG-MED-5d232de5-6
0.706
RAL-THA-8416115c-2
0.706
MIC-UNK-91acba05-6
0.706
EDG-MED-5d232de5-5
0.706
DAR-DIA-0f2f46c9-12
0.706
ALP-POS-d054b76b-1
0.698
RAL-THA-c11c1343-1
0.690
ALP-POS-966f8da6-2
0.690
EDG-MED-5d232de5-4
0.690
EDG-MED-5d232de5-3
0.690
RAL-THA-4aa06b95-1
0.690
RAL-THA-4aa06b95-6
0.682
RAL-THA-8416115c-3
0.682
DAR-DIA-0f2f46c9-11
0.674
RAL-THA-4aa06b95-2
0.667
RAL-THA-4aa06b95-3
0.667
RAL-THA-8416115c-7
0.667
RAL-THA-8416115c-4
0.667
RAL-THA-4aa06b95-4
0.659
RAL-THA-8416115c-8
0.659
RAL-THA-8416115c-10
0.645
RAL-THA-4aa06b95-7
0.638
RAL-THA-8416115c-1
0.638
RAL-THA-8416115c-9
0.638
MAR-UCB-6ab2ec87-7
0.636
RAL-THA-4aa06b95-5
0.632
ALP-POS-d054b76b-3
0.632
MAR-UCB-6ab2ec87-6
0.625
ALP-POS-966f8da6-1
0.612
RAL-THA-8416115c-11
0.612
RAL-THA-8416115c-6
0.612
ALP-UNI-b33a865d-1
0.612
RAL-THA-8416115c-14
0.606
MIC-UNK-45817b9b-2
0.604
ALP-POS-477dc5b7-2
0.600
MIC-UNK-91acba05-5
0.600
EDJ-MED-92e193ae-1
0.600
RAL-THA-8416115c-5
0.600
EDJ-MED-92e193ae-2
0.600
RAL-THA-8416115c-13
0.594
RAL-THA-8416115c-12
0.594
MAT-POS-66a736cf-1
0.589
LUO-POS-868e8996-13
0.589
LUO-POS-868e8996-14
0.589
MIC-UNK-91acba05-3
0.589
EDJ-MED-0047eae5-1
0.579
VLA-UCB-1dbca3b4-15
0.571
MAT-POS-b3e365b9-1
0.571
ALP-POS-477dc5b7-1
0.571
MAT-POS-f7918075-1
0.571
MAT-POS-78e1d523-1
0.571
MAT-POS-b3e365b9-2
0.571
MIC-UNK-91acba05-4
0.571
MAT-POS-acfe5bae-3
0.561
EDJ-MED-0047eae5-2
0.556
ALP-UNI-ba800595-1
0.554
ALF-EVA-5b152d2f-1
0.553
PET-UNK-022eab87-1
0.549
BEN-BAS-c2bc0d80-1
0.549
MAR-UCB-6ab2ec87-1
0.549
EDJ-MED-eb111c00-3
0.546
EDJ-MED-12c115cc-2
0.544
EDJ-MED-12c115cc-1
0.544
MAT-POS-f7918075-2
0.544
MAT-POS-bbbbc21a-2
0.544
ALP-POS-c56c1477-3
0.543
EDJ-MED-eb111c00-1
0.543
MIC-UNK-91acba05-2
0.543
ALP-POS-fe871b40-2
0.542
MAT-POS-dd3ad2b5-3
0.542
MAT-POS-dd3ad2b5-4
0.542
MAT-POS-24589f88-2
0.542
MAT-POS-24589f88-3
0.542
MAT-POS-4223bc15-3
0.541
RAL-THA-05e671eb-3
0.538
RAL-THA-05e671eb-16
0.532
MAT-POS-865c3497-2
0.532
MAT-POS-22e8b45a-1
0.532
MAT-POS-865c3497-1
0.532
ROB-UNI-322e8f70-3
0.532
MIC-UNK-91acba05-1
0.532
ALP-UNI-3735e77e-2
0.532
ALP-POS-a577c8a2-2
0.531
PET-UNK-4d432d33-6
0.531
MAT-POS-2e8b2191-1
0.531
PET-UNK-4d432d33-2
0.531
MAT-POS-4223bc15-13
0.530
EDJ-MED-eb111c00-4
0.530
PET-UNK-8f269638-1
0.529