Molecular Properties | |
SMILES: | CC(=O)NCc1c[nH]c2c(CCS(C)(=O)=O)cc(C(=O)Nc3ccncc3C)cc12 |
MW: | 428.15 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 121.02 |
cLogP: | 2.35 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
NAU-LAT-0543f7f2-3
0.348
PET-SGC-1c3a473d-1
0.348
NAU-LAT-30527ac5-5
0.348
SCO-VAN-260d9628-7
0.340
SCO-VAN-260d9628-8
0.337
NAU-LAT-0543f7f2-4
0.333
SCO-VAN-260d9628-6
0.315
HAN-NEW-5f56c3bc-2
0.314
TAM-UNI-c140e31a-20
0.303
ELE-IMP-dfb36048-1
0.298
SAM-UNK-903735bd-2
0.298
BEN-DND-362d364a-8
0.298
ROB-UNI-b2e39629-4
0.298
SIM-DEM-265738e1-1
0.298
TAM-UNI-c140e31a-15
0.298
PET-SGC-f818f65b-1
0.298
TAM-UNI-c140e31a-2
0.297
RAM-SYN-2a37ce6c-3
0.296
TAM-UNI-c140e31a-3
0.288
NAU-LAT-81109c57-7
0.286
ASH-UNK-40b46b30-7
0.276
SCO-VAN-260d9628-5
0.273
MAR-TRE-c317dd82-56
0.270
NAT-WAB-78d8bb1c-1
0.270
NAU-LAT-30527ac5-4
0.266
MAR-TRE-c8530538-23
0.266
NAT-WAB-78d8bb1c-2
0.265
MAR-TRE-66ac689e-30
0.262
GAB-REV-4a4e2ff3-12
0.260
ASH-UNK-40b46b30-5
0.259
RAL-THA-6b94ceba-5
0.257
TAM-UNI-c140e31a-22
0.256
DUN-NEW-f8ce3686-10
0.255
CAL-AMP-9edebd8f-1
0.255
DUN-NEW-f8ce3686-21
0.255
ELE-IMP-dfb36048-2
0.255
GAB-REV-4a4e2ff3-21
0.254
GAB-REV-4a4e2ff3-17
0.254
ROB-UNI-b2e39629-2
0.253
MAK-UNK-372b0df5-3
0.252
MAR-TRE-c8530538-43
0.252
MAK-UNK-be5ffcbc-2
0.252
NAU-LAT-81109c57-3
0.252
GAB-REV-4a4e2ff3-3
0.252
WAR-XCH-e55cba98-3
0.250
TAM-UNI-c140e31a-21
0.250
MAK-UNK-be5ffcbc-4
0.250
NAU-LAT-f723e322-1
0.250
JOK-SYG-302da050-1
0.250
SIM-DEM-f31d0e65-1
0.250
DAR-DIA-fb20be43-11
0.250
STU-CHA-bc0a9883-1
0.250
NAU-LAT-30527ac5-6
0.248
SAM-UNK-903735bd-1
0.248
VLA-UCB-00f2c2b3-1
0.245
GAB-REV-70cc3ca5-17
0.243
WIL-MOD-03b86a88-5
0.243
MAK-UNK-be5ffcbc-9
0.243
AAR-POS-d2a4d1df-3
0.241
MAK-UNK-6435e6c2-8
0.241
WIL-MOD-03b86a88-6
0.241
GAB-REV-4a4e2ff3-14
0.241
WIL-LEE-1f71e281-6
0.241
GAB-REV-4a4e2ff3-11
0.240
GAB-REV-4a4e2ff3-13
0.240
MAR-TRE-04c86cea-51
0.239
DAR-DIA-fb20be43-15
0.239
NAU-LAT-30527ac5-2
0.239
BEN-DND-6de5dfa0-3
0.238
NAU-LAT-3f5f3993-5
0.238
BEN-DND-09b88bf4-3
0.238
GAB-REV-4a4e2ff3-20
0.238
NAU-LAT-f723e322-2
0.237
GAB-REV-70cc3ca5-9
0.236
SAN-PRS-3c4a6997-1
0.235
NIR-THE-0d6461ce-2
0.235
EDJ-MED-c9f55a56-1
0.235
GAB-REV-4a4e2ff3-10
0.234
MAK-UNK-f203cb68-16
0.234
ROB-UNI-b2e39629-6
0.234
DAR-DIA-fb20be43-14
0.233
EDJ-MED-3c65e9ce-1
0.233
BEN-DND-93268d01-8
0.233
GAB-REV-70cc3ca5-5
0.233
JOH-MSK-d60b0211-1
0.233
PAT-UNK-b2d83456-5
0.233
JAN-GHE-83b26c96-11
0.232
MAK-UNK-372b0df5-1
0.232
MAR-TRE-4f781e27-67
0.232
RAL-THA-6b94ceba-12
0.232
MAK-UNK-129dcd6f-16
0.232
GAB-REV-4a4e2ff3-1
0.232
JOH-MSK-a63bdd1d-5
0.231
GAB-REV-4a4e2ff3-15
0.231
GAB-REV-4a4e2ff3-8
0.231
GAB-REV-4a4e2ff3-4
0.230
GAB-REV-4a4e2ff3-9
0.230
MAR-TRE-799db12b-37
0.230
EDJ-MED-e58735b6-4
0.230
GAB-REV-4a4e2ff3-19
0.230