Molecular Properties | |
SMILES: | CC(=O)NCCc1cn(CC(=O)Cc2cccnc2)c2c(CCNS(C)(=O)=O)cccc12 |
MW: | 456.568 |
Fraction sp3: | 0.35 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 11 |
TPSA: | 110.16 |
cLogP: | 1.6184 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
Hetero_hetero
DUN-NEW-f8ce3686-4
0.393
DUN-NEW-f8ce3686-8
0.390
DUN-NEW-f8ce3686-10
0.385
CAL-AMP-9edebd8f-1
0.385
ELE-IMP-dfb36048-2
0.385
ROB-UNI-b2e39629-5
0.382
DUN-NEW-f8ce3686-19
0.376
ANT-DIA-b7f58f21-1
0.373
CHA-MCP-85291e1d-7
0.354
TAM-UNI-d1c3dd9f-20
0.349
SHR-UNK-cde60afe-1
0.339
DUN-NEW-f8ce3686-20
0.336
TAM-UNI-d1c3dd9f-24
0.333
WAR-XCH-6eb0722e-4
0.327
ROB-UNI-b2e39629-9
0.324
ROB-UNI-b2e39629-10
0.321
PET-SGC-708ec5d8-1
0.320
SER-UNI-985a0e14-1
0.319
WAR-XCH-6eb0722e-5
0.318
DUN-NEW-f8ce3686-6
0.316
DUN-NEW-f8ce3686-13
0.315
WAR-XCH-6eb0722e-1
0.312
SIM-DEM-265738e1-1
0.311
SAM-UNK-903735bd-2
0.311
TAM-UNI-c140e31a-15
0.311
PET-SGC-f818f65b-1
0.311
ELE-IMP-dfb36048-1
0.311
BEN-DND-362d364a-7
0.308
ELE-IMP-dfb36048-3
0.306
ADA-UNI-f8e79267-8
0.303
CHA-MCP-85291e1d-1
0.301
HAN-NEW-5f56c3bc-2
0.301
ROB-UNI-b2e39629-4
0.298
BEN-DND-362d364a-8
0.298
SAN-PRS-3c4a6997-3
0.296
DUN-NEW-f8ce3686-9
0.295
TAM-UNI-d1c3dd9f-19
0.295
NAU-LAT-64f4b287-9
0.293
MAR-TRE-3159af1a-94
0.292
ANT-OPE-81f9835f-1
0.292
TAM-UNI-d1c3dd9f-23
0.290
TAM-UNI-c140e31a-3
0.288
ELE-IMP-dfb36048-4
0.287
ASH-UNK-40b46b30-7
0.287
SIM-DEM-f31d0e65-1
0.286
MAD-FNM-74857450-1
0.286
ADA-UNI-f8e79267-2
0.286
ELE-IMP-dfb36048-5
0.284
WAR-XCH-6eb0722e-2
0.283
WAR-XCH-6eb0722e-3
0.278
MAR-TRE-fd17a9b8-62
0.278
ADA-UNI-f8e79267-7
0.277
PAT-UNK-b2d83456-4
0.275
MAK-UNK-27459e11-7
0.275
SIM-DEM-5935bd74-3
0.275
WAR-XCH-6eb0722e-6
0.274
ROB-UNI-b2e39629-12
0.274
BRU-THA-92256091-11
0.273
ANT-DIA-b7f58f21-3
0.273
DUN-NEW-f8ce3686-24
0.272
BEN-DND-362d364a-10
0.272
ROB-UNI-b2e39629-3
0.272
SIM-DEM-163f01e0-1
0.271
ADA-UNI-f8e79267-1
0.271
WAR-XCH-e55cba98-3
0.270
DUN-NEW-f8ce3686-11
0.270
JAN-GHE-6413aaf8-7
0.270
JIA-UNI-9972d268-3
0.269
MIH-UNI-e573136b-3
0.269
MAK-UNK-27459e11-8
0.269
ALP-POS-ced8ea4d-7
0.268
MAD-FNM-828af174-1
0.268
DUN-NEW-f8ce3686-21
0.267
TAM-UNI-c140e31a-22
0.266
MAR-TRE-3159af1a-98
0.266
JOH-MSK-ec639444-3
0.265
ALP-POS-e980f4ea-45
0.265
ALP-POS-e980f4ea-7
0.264
RUT-UNI-630c5802-6
0.264
HAN-NEW-5f56c3bc-4
0.264
ZAC-WAB-3baddbb3-1
0.264
ZAC-WAB-d55a3c2e-2
0.264
BRU-THA-92256091-33
0.263
MAK-UNK-d1e89583-8
0.262
GAB-REV-70cc3ca5-13
0.262
ROB-UNI-b2e39629-8
0.261
MAR-TRE-3159af1a-53
0.261
ALP-POS-ced8ea4d-45
0.261
JAN-GHE-6413aaf8-5
0.261
MAR-TRE-fd17a9b8-92
0.261
GAB-FRA-261eb2a6-1
0.260
ALP-UNI-fe744232-10
0.260
JAN-GHE-83b26c96-16
0.260
ALP-POS-ced8ea4d-11
0.260
BRU-THA-92256091-20
0.260
MAR-TRE-7f7bb9f0-33
0.259
PET-SGC-d0156db4-2
0.259
MAR-TRE-3159af1a-96
0.259
ROB-UNI-b2e39629-11
0.259
RYA-UNI-f4a878f6-1
0.258