Molecular Properties | |
SMILES: | O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)C1CCSC1 |
MW: | 445.09 |
Fraction sp3: | 0.56 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 86.79 |
cLogP: | 0.89 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Hetero_hetero
DAN-MCD-9b81d1fa-1
0.584
DAN-MCD-b3a5626f-1
0.584
DAN-MCD-1c3944e2-1
0.567
DAN-MCD-1a622181-1
0.430
DAN-MCD-9950a804-1
0.430
DAN-MCD-34fd4f29-1
0.416
DAN-MCD-8aee1169-1
0.402
DAN-MCD-52f1549c-1
0.402
DAN-MCD-a37c31cb-1
0.384
DAN-MCD-e5161b06-1
0.384
DAN-MCD-68a9aade-1
0.384
DAN-MCD-9cdc9f7f-1
0.379
DAN-MCD-f396e45b-1
0.379
DUN-NEW-f8ce3686-22
0.375
DAN-MCD-3bfdcef2-1
0.369
DAN-MCD-0fb4364c-1
0.365
DAN-MCD-93e7aadc-1
0.356
DAN-MCD-50d01569-1
0.349
JOE-SYG-2c9a1216-1
0.347
SAD-SAT-29425be4-29
0.343
DAN-MCD-7eba3d41-1
0.337
MAK-UNK-7c9d1431-23
0.333
MAR-TRE-6a44bbf2-28
0.333
DAN-MCD-cb24a79d-1
0.330
SIM-SYN-7db9eb24-1
0.330
SAD-SAT-2fd372d1-2
0.330
DAN-MCD-02570321-1
0.324
DAN-MCD-c163c0bb-1
0.324
DAN-MCD-881986d8-1
0.324
NAU-LAT-f723e322-5
0.324
MAK-UNK-af83ef51-2
0.322
GIA-UNK-20b63697-1
0.319
DAN-MCD-0c04f563-1
0.318
SAD-SAT-c989feaa-4
0.316
GIA-UNK-20b63697-7
0.315
DRR-IMP-38dce17f-3
0.313
MAK-UNK-7c9d1431-24
0.313
MAR-TRE-6a44bbf2-9
0.312
BEN-DND-76ad4ac9-9
0.309
BEN-DND-03406596-1
0.309
SAL-INS-1c7a5a55-11
0.307
AHN-SAT-de2502ba-1
0.305
DUN-NEW-f8ce3686-25
0.303
DAN-MCD-0742953f-1
0.299
MAK-UNK-6ca90168-11
0.295
YOI-UNK-12211982-4
0.295
YOI-UNK-a533afbc-4
0.295
SEL-UNI-cd366922-2
0.295
MAK-UNK-69bf97dd-9
0.291
DAN-LON-a5fc619e-7
0.291
MAK-UNK-69bf97dd-1
0.290
AAR-POS-0daf6b7e-5
0.289
DAN-MCD-3ec20f87-1
0.288
MAK-UNK-10dfa458-39
0.287
MAK-UNK-15efde89-1
0.286
LON-WEI-120e5cf5-15
0.286
MAR-TRE-6a44bbf2-86
0.286
MAK-UNK-7c9d1431-9
0.284
AHN-SAT-de2502ba-7
0.284
MAR-TRE-6a44bbf2-21
0.284
GIA-UNK-3f36037a-6
0.283
MAK-UNK-7c9d1431-27
0.283
MAK-UNK-987948f6-2
0.282
LON-WEI-1908424e-1
0.281
NIM-UNI-43fe0159-8
0.281
DRR-IMP-db50bf6e-4
0.281
TAT-ENA-80bfd3e5-13
0.280
AAR-POS-d2a4d1df-30
0.280
DRR-IMP-db50bf6e-2
0.280
PAU-WEI-c6d65c11-1
0.279
DAN-LON-a5fc619e-1
0.278
MED-COV-4280ac29-8
0.277
MED-COV-4280ac29-25
0.277
SWA-SYN-6423ea73-6
0.277
SWA-SYN-d2e6fa14-6
0.277
MAK-UNK-6ca90168-1
0.277
SWA-SYN-d2e6fa14-2
0.277
SWA-SYN-6423ea73-2
0.277
MAK-UNK-69bf97dd-8
0.276
SIM-SYN-f15aaa3a-1
0.276
AAR-POS-d2a4d1df-29
0.276
MAR-TRE-6a44bbf2-61
0.276
GIA-UNK-20b63697-2
0.276
MAR-SOS-c7881798-9
0.275
MAR-SOS-82e3a7c7-9
0.275
SWA-SYN-d2e6fa14-1
0.275
SWA-SYN-6423ea73-1
0.275
LON-WEI-120e5cf5-12
0.275
GIA-UNK-20b63697-9
0.275
SEL-UNI-cd366922-5
0.274
SAL-INS-1ea6d4ee-3
0.273
STE-KUL-2e0d2e88-7
0.273
PAU-WEI-b9b69149-1
0.272
MAK-UNK-69bf97dd-7
0.271
GIA-UNK-20b63697-6
0.271
DUN-NEW-f8ce3686-3
0.270
MAK-UNK-3d7e3904-3
0.270
IND-SYN-6c8299e8-1
0.270
GIA-UNK-3f36037a-5
0.270
NAU-LAT-64f4b287-9
0.270