Molecular Properties | |
SMILES: | O=C1N(c2cncc3ccccc23)CC[C@]12CN(S(=O)(=O)CC1(Cl)CC1)Cc1ccc(Cl)cc12 |
MW: | 515.08 |
Fraction sp3: | 0.36 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 70.58 |
cLogP: | 4.48 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
tertiary_halide_sulfate
Filter1_2_halo_ether
Filter84_nitrogen_mustard
Hetero_hetero
Alkyl Halide
PET-UNK-94036022-10
1.000
ALP-POS-ecbed2ba-3
0.832
PET-UNK-94036022-2
0.814
PET-UNK-94036022-9
0.814
ALP-POS-ecbed2ba-4
0.806
EDJ-MED-8bb691af-6
0.806
MIK-ENA-5d9157e9-1
0.806
MIK-ENA-5d9157e9-2
0.806
ALP-POS-ecbed2ba-6
0.798
EDJ-MED-5cd3920d-5
0.798
EDJ-MED-5cd3920d-6
0.798
VLA-UNK-61877630-10
0.798
EDJ-MED-3707c4bc-1
0.794
ALP-POS-ecbed2ba-1
0.790
ALP-POS-ecbed2ba-8
0.790
EDJ-MED-accc2c4d-3
0.776
EDJ-MED-3707c4bc-2
0.776
ALP-POS-ecbed2ba-22
0.775
ALP-POS-ecbed2ba-15
0.775
EDJ-MED-4138fde9-7
0.767
EDJ-MED-4138fde9-8
0.760
EDJ-MED-accc2c4d-1
0.760
EDJ-MED-7587a9ee-3
0.747
ALP-POS-ecbed2ba-11
0.745
ALP-POS-ecbed2ba-5
0.745
ALP-POS-ecbed2ba-2
0.738
ALP-POS-ecbed2ba-13
0.738
EDJ-MED-4138fde9-9
0.738
ALP-POS-ecbed2ba-20
0.732
LUO-POS-ed2cfb03-2
0.724
ALP-POS-ecbed2ba-18
0.723
ALP-POS-ecbed2ba-19
0.702
LUO-POS-ed2cfb03-1
0.696
ALP-POS-ecbed2ba-17
0.695
ALP-POS-ecbed2ba-16
0.692
EDJ-MED-accc2c4d-4
0.689
PET-UNK-94036022-5
0.689
PET-UNK-94036022-12
0.689
ALP-POS-ecbed2ba-21
0.682
ALP-POS-133e7cd9-2
0.682
ALP-POS-ecbed2ba-10
0.676
ALP-POS-ecbed2ba-9
0.670
EDJ-MED-accc2c4d-2
0.670
LUO-POS-e1dab717-19
0.647
VLA-UNK-e334495f-2
0.645
VLA-UNK-61877630-8
0.645
EDJ-MED-b6c6ee2b-4
0.645
MAT-POS-853c0ffa-21
0.642
MAT-POS-853c0ffa-22
0.636
EDJ-MED-40e596c8-1
0.632
EDJ-MED-7587a9ee-2
0.631
VLA-UNK-3bd6fc51-1
0.625
ALP-POS-c3a90b22-7
0.624
MAT-POS-853c0ffa-20
0.619
LUO-POS-868e8996-12
0.619
EDJ-MED-8bb691af-4
0.619
MAT-POS-c7726e07-5
0.619
LUO-POS-868e8996-11
0.619
MAT-POS-c7726e07-6
0.619
LUO-POS-e1dab717-1
0.617
MAT-POS-69786b79-1
0.617
MAT-POS-576f7758-1
0.617
ALP-POS-ecbed2ba-7
0.617
MAT-POS-566864e2-3
0.617
MAT-POS-566864e2-4
0.617
MAT-POS-853c0ffa-13
0.616
MAT-POS-853c0ffa-14
0.611
EDJ-MED-6b23330e-1
0.609
EDJ-MED-cc48ee33-3
0.606
EDJ-MED-40e596c8-2
0.604
MIK-ENA-1494235a-1
0.600
MIK-ENA-4ed700b1-1
0.600
MAT-POS-853c0ffa-15
0.600
MAT-POS-853c0ffa-16
0.600
MAT-POS-69786b79-2
0.600
MIK-ENA-4a1c9a78-1
0.600
EDJ-MED-ee81482e-1
0.597
ALP-POS-c3a90b22-6
0.596
MIK-ENA-bb7b6957-1
0.595
EDJ-MED-5cd3920d-2
0.595
EDJ-MED-b6c6ee2b-3
0.595
MIK-ENA-60569a44-1
0.595
MAT-POS-853c0ffa-17
0.595
MAT-POS-853c0ffa-18
0.595
MAT-POS-853c0ffa-19
0.592
MAT-POS-69786b79-3
0.591
ALP-POS-c3a90b22-2
0.591
MAT-POS-853c0ffa-11
0.590
MAT-POS-853c0ffa-12
0.590
MAT-POS-38eb6498-2
0.588
BRU-THA-ae0174a8-1
0.586
ALP-POS-ecbed2ba-14
0.586
ALP-POS-ecbed2ba-12
0.586
EDJ-MED-cc48ee33-4
0.586
MAT-POS-566864e2-1
0.586
MAT-POS-566864e2-2
0.586
MAT-POS-e75f6e44-1
0.586
MAT-POS-e75f6e44-5
0.586
PET-UNK-143b31ee-4
0.583
PET-UNK-143b31ee-1
0.583