Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)C(=O)c2ccc(Cl)cc21 |
MW: | 503.05 |
Fraction sp3: | 0.26 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 96.44 |
cLogP: | 4.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
tertiary_halide_sulfate
Filter1_2_halo_ether
Filter84_nitrogen_mustard
Hetero_hetero
Alkyl Halide
PET-UNK-8f269638-2
1.000
ALP-POS-c56c1477-3
0.804
EDJ-MED-968bafd9-1
0.796
TET-ENA-df1c4375-1
0.780
MAT-POS-acfe5bae-4
0.780
EDJ-MED-0047eae5-1
0.734
EDJ-MED-0047eae5-2
0.722
MAT-POS-acfe5bae-3
0.711
EDJ-MED-eb111c00-1
0.646
MIC-UNK-91acba05-2
0.646
EDJ-MED-eb111c00-4
0.644
PET-UNK-f860268d-2
0.636
PET-UNK-f860268d-5
0.636
MIC-UNK-482af05e-4
0.634
PET-UNK-4d432d33-2
0.630
EDJ-MED-eb111c00-3
0.630
PET-UNK-4d432d33-6
0.630
PET-UNK-615ad708-2
0.629
PET-UNK-ff046148-1
0.629
PET-UNK-615ad708-5
0.629
PET-UNK-4d432d33-1
0.624
PET-UNK-4d432d33-5
0.624
ALP-POS-b3e0acc5-1
0.619
MIC-UNK-482af05e-3
0.612
MAT-POS-a54ce14d-3
0.612
MAT-POS-acfe5bae-2
0.612
MAT-POS-a54ce14d-2
0.612
EDJ-MED-015fb6b4-2
0.612
EDJ-MED-43f8f7d6-2
0.604
LUO-POS-8701f4c8-1
0.604
EDJ-MED-c99b2211-2
0.604
EDJ-MED-12c4873b-2
0.604
RAL-THA-a9c31980-4
0.604
RAL-THA-a9c31980-2
0.602
EDJ-MED-c99b2211-1
0.602
EDJ-MED-43f8f7d6-8
0.600
RAL-THA-8f106089-2
0.600
PET-UNK-c7ac4d9e-1
0.600
PET-UNK-c7ac4d9e-2
0.600
EDJ-MED-12c4873b-8
0.600
RAL-THA-8f106089-1
0.600
RAL-THA-5e0a6f1a-1
0.600
EDJ-MED-43f8f7d6-4
0.598
LUO-POS-3f66b338-1
0.596
EDJ-MED-43f8f7d6-1
0.596
EDJ-MED-12c4873b-4
0.596
EDJ-MED-eb111c00-2
0.594
EDJ-MED-968bafd9-2
0.593
RAL-THA-a9c31980-1
0.589
LUO-POS-868e8996-3
0.589
LUO-POS-868e8996-4
0.589
MAT-POS-e2d70d27-1
0.585
EDJ-MED-12c4873b-6
0.585
EDJ-MED-43f8f7d6-7
0.585
RAL-THA-8f106089-3
0.585
RAL-THA-8f106089-4
0.585
EDJ-MED-43f8f7d6-3
0.583
JOH-UNI-6b98e24c-1
0.583
RAL-THA-a9c31980-3
0.583
PET-UNK-37251634-15
0.582
PET-UNK-37251634-7
0.582
RAL-THA-a9c31980-6
0.578
RAL-THA-a9c31980-5
0.578
EDJ-MED-827e7cb4-9
0.578
RAL-THA-a9c31980-9
0.577
EDJ-MED-cc48ee33-6
0.577
ALP-POS-d054b76b-1
0.574
JOH-UNI-6b98e24c-2
0.574
PET-UNK-37251634-1
0.573
PET-UNK-37251634-8
0.573
PET-UNK-37251634-16
0.573
EDJ-MED-cc48ee33-1
0.573
PET-UNK-37251634-9
0.573
PET-UNK-37251634-2
0.568
PET-UNK-37251634-3
0.568
PET-UNK-37251634-6
0.568
PET-UNK-37251634-10
0.568
PET-UNK-37251634-11
0.568
PET-UNK-37251634-14
0.568
EDJ-MED-43f8f7d6-6
0.568
PET-UNK-37251634-4
0.568
PET-UNK-37251634-12
0.568
RAL-THA-a9c31980-8
0.568
PET-UNK-37251634-5
0.562
PET-UNK-d62a9a75-1
0.562
PET-UNK-37251634-13
0.562
PET-UNK-d62a9a75-2
0.562
PET-UNK-d62a9a75-3
0.562
PET-UNK-d62a9a75-4
0.562
MAT-POS-dd1fff26-2
0.559
MAT-POS-5cd9ea36-10
0.559
MAT-POS-dd1fff26-1
0.559
ALP-POS-395d3f9b-1
0.535
MAT-POS-4223bc15-6
0.533
MAT-POS-5cd9ea36-9
0.531
MAT-POS-bf364d7a-8
0.530
MAT-POS-bf364d7a-7
0.530
EDJ-MED-76744c27-4
0.530
ALF-EVA-07677224-7
0.530
DAR-DIA-0f2f46c9-10
0.529