Molecular Properties | |
SMILES: | O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 |
MW: | 458.1 |
Fraction sp3: | 0.56 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 5 |
TPSA: | 121.14 |
cLogP: | 0.91 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
nitro group
Oxygen-nitrogen single bond
aromatic NO2
Dye 16 (1)
Hetero_hetero
AAR-POS-0daf6b7e-6
SAD-SAT-9a6c5cf3-10
0.689
SAD-SAT-f2e2579e-4
0.654
SAD-SAT-9a6c5cf3-5
0.610
SAD-SAT-9a6c5cf3-7
0.573
SAD-SAT-f2e2579e-5
0.564
SAD-SAT-f2e2579e-10
0.543
SAD-SAT-9a6c5cf3-4
0.538
SAD-SAT-f2e2579e-3
0.537
SAD-SAT-9a6c5cf3-2
0.524
SAD-SAT-9a6c5cf3-9
0.518
SAD-SAT-f2e2579e-8
0.512
SAD-SAT-9a6c5cf3-6
0.506
SAD-SAT-9a6c5cf3-1
0.495
SAD-SAT-f2e2579e-9
0.489
SAD-SAT-f2e2579e-1
0.484
SAD-SAT-f2e2579e-7
0.484
SAD-SAT-9a6c5cf3-3
0.474
MAK-UNK-7c9d1431-12
0.473
SAD-SAT-2ceae68f-4
0.471
SAD-SAT-f2e2579e-2
0.468
DRR-IMP-dff87f5e-5
0.461
MAR-TRE-6a44bbf2-8
0.461
AAR-POS-d2a4d1df-34
0.461
MAK-UNK-750cfbcc-3
0.456
MAR-TRE-6a44bbf2-79
0.456
VIR-GIT-7b3d3065-2
0.443
MAK-UNK-750cfbcc-5
0.443
AAR-POS-0daf6b7e-9
0.443
MAR-TRE-6a44bbf2-7
0.438
AAR-POS-d2a4d1df-37
0.438
MAK-UNK-69bf97dd-8
0.427
MAK-UNK-69bf97dd-7
0.418
BEN-DND-76ad4ac9-11
0.410
BEN-DND-03406596-9
0.410
MAK-UNK-7c9d1431-6
0.405
AAR-POS-d2a4d1df-28
0.405
MAK-UNK-69bf97dd-6
0.404
DRR-IMP-db50bf6e-4
0.398
DRR-IMP-dff87f5e-4
0.395
SAD-SAT-b55127ae-3
0.393
PEI-IMP-ca0b2813-4
0.393
MAK-UNK-7c9d1431-4
0.393
TAT-ENA-80bfd3e5-25
0.393
PEI-IMP-668afc53-1
0.389
MAK-UNK-704ed37c-1
0.387
WAR-XCH-79d12f6e-6
0.378
MAR-TRE-6a44bbf2-13
0.378
RHE-UNK-eb059eb9-1
0.378
AAR-POS-0daf6b7e-3
0.378
SAD-SAT-5b1897b2-9
0.377
MAK-UNK-7c9d1431-9
0.377
MAR-TRE-6a44bbf2-21
0.377
SAD-SAT-bc31ec01-10
0.376
KAT-UNK-b2a0d5b1-1
0.373
DRR-IMP-dff87f5e-3
0.372
AAR-POS-d2a4d1df-44
0.372
MAK-UNK-c74072e5-8
0.370
MAK-UNK-704ed37c-4
0.364
SAD-SAT-29425be4-26
0.364
MAK-UNK-704ed37c-3
0.364
LON-WEI-8f408cad-2
0.362
AAR-POS-d2a4d1df-32
0.362
MAR-TRE-6a44bbf2-4
0.362
AAR-POS-d2a4d1df-36
0.361
MAK-UNK-7c9d1431-3
0.360
DRR-IMP-dff87f5e-2
0.360
MAK-UNK-704ed37c-7
0.359
SAD-SAT-29425be4-23
0.359
MAR-TRE-6a44bbf2-86
0.358
LON-WEI-120e5cf5-15
0.358
MAK-UNK-c74072e5-4
0.354
PEI-IMP-ca0b2813-1
0.354
MAK-UNK-7c9d1431-19
0.353
AAR-POS-d2a4d1df-22
0.350
MAR-TRE-6a44bbf2-52
0.350
LON-WEI-8f408cad-3
0.350
DRR-IMP-dff87f5e-1
0.350
MAR-LAB-efb042c5-5
0.350
MAR-TRE-6a44bbf2-68
0.350
MAK-UNK-750cfbcc-4
0.350
DRR-IMP-dff87f5e-7
0.350
MAR-TRE-6a44bbf2-58
0.350
AAR-POS-d2a4d1df-27
0.350
MAR-TRE-6a44bbf2-66
0.350
KAY-MCD-d0fe5261-1
0.350
MAK-UNK-7c9d1431-10
0.349
ABB-MCD-f8003a30-1
0.349
MAR-TRE-6a44bbf2-32
0.349
BEN-DND-76ad4ac9-12
0.349
BEN-DND-03406596-2
0.349
NIM-UNI-310206f0-70
0.347
JAY-UNK-11f5bdbd-1
0.346
MAK-UNK-7c9d1431-13
0.346
YOI-UNK-15f562e8-2
0.346
MAR-TRE-6a44bbf2-78
0.346
AHN-SAT-de2502ba-3
0.345
MAK-UNK-704ed37c-2
0.342
LON-WEI-8f408cad-4
0.341
AAR-POS-d2a4d1df-23
0.341
MAR-TRE-6a44bbf2-18
0.341