Molecular Properties | |
SMILES: | O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(C[C@@H]3CN(C(=O)NCc4ccc([N+](=O)[O-])cc4)CCO3)c2)CC1 |
MW: | 614.508 |
Fraction sp3: | 0.44 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 142.4 |
cLogP: | 2.473 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
nitro group
Oxygen-nitrogen single bond
Activated haloaromatics
aromatic NO2
Dye 16 (1)
Hetero_hetero
PED-UNI-b79f0f51-2
0.812
MAK-UNK-7c9d1431-6
0.457
TAT-ENA-80bfd3e5-25
0.429
MAK-UNK-7c9d1431-4
0.429
JAY-UNK-11f5bdbd-1
0.419
MAK-UNK-7c9d1431-10
0.406
MAK-UNK-7c9d1431-1
0.392
MAR-TRE-6a44bbf2-38
0.392
SAD-SAT-9a6c5cf3-5
0.387
MAK-UNK-7c9d1431-2
0.385
MAR-TRE-6a44bbf2-36
0.385
MAR-TRE-6a44bbf2-26
0.381
MAK-UNK-7c9d1431-8
0.381
MAK-UNK-7c9d1431-19
0.366
MAR-TRE-6a44bbf2-32
0.364
DRR-IMP-dff87f5e-8
0.364
ABB-MCD-f8003a30-1
0.364
MAK-UNK-7c9d1431-3
0.359
DRR-IMP-dff87f5e-2
0.359
PED-UNI-a9f4e7c0-1
0.359
AAR-POS-d2a4d1df-23
0.357
LON-WEI-8f408cad-4
0.357
BEN-DND-03406596-10
0.357
MAR-TRE-6a44bbf2-18
0.357
MAK-UNK-7c9d1431-5
0.356
MAR-TRE-6a44bbf2-31
0.356
DRR-IMP-dff87f5e-3
0.354
MAT-POS-162a9720-5
0.354
AAR-POS-d2a4d1df-44
0.354
MAK-UNK-c74072e5-8
0.354
DRR-IMP-dff87f5e-9
0.354
DAV-UNK-07f953a2-3
0.347
SWA-SYN-6423ea73-7
0.347
SWA-SYN-d2e6fa14-7
0.347
PEI-IMP-ca0b2813-3
0.346
MAK-UNK-7c9d1431-22
0.343
MAR-TRE-6a44bbf2-49
0.343
MAK-UNK-7c9d1431-7
0.343
SAD-SAT-bc31ec01-5
0.340
MAK-UNK-7c9d1431-17
0.340
TAT-ENA-80bfd3e5-43
0.340
MAK-UNK-7c9d1431-11
0.340
MAR-TRE-6a44bbf2-65
0.340
SAD-SAT-f2e2579e-7
0.339
KAY-MCD-d0fe5261-1
0.337
MAR-LAB-efb042c5-5
0.337
DRR-IMP-dff87f5e-1
0.337
MAR-TRE-6a44bbf2-58
0.337
AAR-POS-d2a4d1df-27
0.337
MAR-TRE-6a44bbf2-68
0.337
SAD-SAT-3a925b8b-2
0.337
DRR-IMP-dff87f5e-7
0.337
MAR-TRE-6a44bbf2-78
0.333
IND-SYN-6c8299e8-2
0.333
MAK-UNK-7c9d1431-13
0.333
MAK-UNK-69bf97dd-9
0.330
MAK-UNK-7c9d1431-9
0.330
MAR-TRE-6a44bbf2-21
0.330
DRR-IMP-dff87f5e-6
0.327
PEI-IMP-ca0b2813-1
0.327
SAD-SAT-bc31ec01-4
0.324
PEI-IMP-ca0b2813-2
0.323
MAT-POS-ee51dedd-2
0.323
MED-COV-4280ac29-5
0.322
MAK-UNK-c74072e5-9
0.322
BEN-DND-03406596-3
0.321
BEN-DND-76ad4ac9-14
0.321
SAD-SAT-f2e2579e-2
0.320
MAK-UNK-69bf97dd-5
0.314
BAP-BUY-55f8bcae-1
0.311
AAR-POS-0daf6b7e-15
0.310
MAK-UNK-d4768348-1
0.310
SAD-SAT-3a925b8b-9
0.310
SAD-SAT-f2e2579e-10
0.310
SAD-SAT-3a925b8b-3
0.307
SAD-SAT-9a6c5cf3-1
0.306
SAD-SAT-f2e2579e-5
0.306
SAD-SAT-9a6c5cf3-6
0.305
DRR-IMP-dff87f5e-4
0.303
SAD-SAT-bc31ec01-8
0.303
BEN-DND-03406596-8
0.302
SAD-SAT-9a6c5cf3-9
0.299
AHN-SAT-de2502ba-16
0.299
LON-WEI-8f408cad-3
0.297
AAR-POS-d2a4d1df-22
0.297
MAR-TRE-6a44bbf2-52
0.297
DRR-IMP-db50bf6e-5
0.297
TAM-UNI-d1c3dd9f-12
0.296
WAR-XCH-79d12f6e-6
0.295
MAR-TRE-6a44bbf2-13
0.295
RHE-UNK-eb059eb9-1
0.295
AAR-POS-d2a4d1df-36
0.295
AAR-POS-0daf6b7e-3
0.295
MAK-UNK-d4768348-5
0.294
NIM-UNI-05f93fcc-1
0.294
MAK-UNK-69bf97dd-1
0.294
SAD-SAT-3a925b8b-6
0.294
MAK-UNK-7c9d1431-12
0.294
MAR-TRE-6a44bbf2-45
0.294
MAK-UNK-7c9d1431-30
0.294