Molecular Properties | |
SMILES: | NS(=O)(=O)NCCN(CCCBr)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F |
MW: | 596.426 |
Fraction sp3: | 0.33 |
HBA: | 5 |
HBD: | 5 |
Rotatable Bonds: | 12 |
TPSA: | 153.86 |
cLogP: | 1.949 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter9_metal
Filter75_alkyl_Br_I
high halogen content (>3)
Long aliphatic chain
Hetero_hetero
Alkyl Halide
CHA-KIN-7308df58-2
0.831
CHA-KIN-45d1307a-2
0.674
CHA-KIN-45d1307a-1
0.649
CHA-KIN-7308df58-3
0.571
CHA-KIN-7308df58-1
0.558
CHA-KIN-bfe9b535-8
0.510
CHA-KIN-87c379ac-1
0.402
CHA-KIN-87c379ac-2
0.359
CHA-KIN-bfe9b535-5
0.342
CHA-KIN-bfe9b535-9
0.342
MAR-TRE-e86a56b5-66
0.341
CHA-KIN-bfe9b535-7
0.325
CHA-KIN-bfe9b535-1
0.325
CHA-KIN-bfe9b535-4
0.314
CHA-KIN-bfe9b535-3
0.311
CHA-KIN-bfe9b535-6
0.311
CHA-KIN-bfe9b535-2
0.311
MAR-TRE-e86a56b5-62
0.310
MAR-TRE-e86a56b5-45
0.310
MAR-TRE-e86a56b5-31
0.308
MAR-TRE-e86a56b5-63
0.306
MAR-TRE-fffca54f-96
0.306
MAR-TRE-e86a56b5-47
0.303
MAR-TRE-e86a56b5-56
0.295
MAR-TRE-e86a56b5-46
0.292
MAR-TRE-e86a56b5-58
0.287
MAR-TRE-e86a56b5-98
0.286
MAK-UNK-c44f4be0-9
0.286
MAK-UNK-c44f4be0-14
0.279
MAR-TRE-e86a56b5-55
0.276
MAR-TRE-e86a56b5-67
0.274
MAK-UNK-c44f4be0-11
0.270
MAR-TRE-e86a56b5-81
0.266
AAR-POS-d2a4d1df-16
0.265
MAK-UNK-c44f4be0-8
0.265
MAR-TRE-e86a56b5-69
0.263
MAR-TRE-e86a56b5-73
0.263
VOL-CHA-d666e5ae-3
0.262
MAK-UNK-c44f4be0-10
0.261
NIC-BIO-a68395b7-5
0.260
NIC-BIO-a68395b7-3
0.260
VOL-CHA-d666e5ae-1
0.260
MAK-UNK-c44f4be0-4
0.258
MAR-TRE-e86a56b5-36
0.257
SHA-THE-408e7524-23
0.256
MAR-TRE-85681e92-70
0.253
MAR-TRE-e86a56b5-28
0.253
VOL-CHA-d666e5ae-2
0.252
TRY-UNI-9f475305-10
0.252
VOL-CHA-d666e5ae-4
0.250
MAR-TRE-4f39ef4a-25
0.250
TRY-UNI-9f475305-11
0.250
MAR-TRE-e86a56b5-77
0.250
MAK-UNK-c44f4be0-3
0.250
MAK-UNK-c44f4be0-7
0.250
NIM-UNI-ed9fc491-1
0.248
NIC-BIO-a68395b7-4
0.248
MAR-TRE-e86a56b5-19
0.248
MAR-TRE-85681e92-51
0.247
NIM-UNI-ed9fc491-2
0.245
MAR-TRE-e86a56b5-99
0.239
MAR-TRE-e86a56b5-6
0.235
WIL-UNI-1faa9b10-24
0.234
NIM-UNI-ed9fc491-3
0.233
MAR-TRE-e86a56b5-39
0.232
NIC-BIO-a68395b7-1
0.231
MAR-TRE-e86a56b5-97
0.231
MAR-TRE-e86a56b5-11
0.229
NIC-BIO-a68395b7-2
0.229
MAR-UCB-195bc32d-14
0.227
ABH-HOE-1cbf6cd9-2
0.227
NIM-UNI-ed9fc491-4
0.221
MAR-TRE-e86a56b5-50
0.218
VOL-CHA-d666e5ae-5
0.216
WIL-UNI-1faa9b10-42
0.215
NIC-BIO-7d400292-1
0.213
MAR-TRE-e86a56b5-90
0.213
MAR-TRE-e86a56b5-64
0.213
MAR-TRE-e86a56b5-15
0.210
MAR-TRE-e86a56b5-21
0.210
MAR-TRE-85681e92-40
0.210
MAR-TRE-e86a56b5-37
0.208
MAR-TRE-4f39ef4a-52
0.208
MAR-TRE-4f39ef4a-40
0.206
YUN-WES-58b0dbae-10
0.205
YUN-WES-64c64eb2-3
0.205
MAR-TRE-9d18ae8c-20
0.205
JES-UNI-b85e50eb-1
0.204
MAR-TRE-e86a56b5-35
0.204
MAK-UNK-10799360-26
0.202
NIC-BIO-7d400292-2
0.200
MAK-UNK-c44f4be0-5
0.200
MAR-TRE-e86a56b5-5
0.198
MAR-TRE-e86a56b5-83
0.198
MAK-UNK-c44f4be0-1
0.197
SEL-UNI-49ab05bd-6
0.196
NJA-MAN-b9fb953f-5
0.194
JIA-UNI-12b1f9ae-2
0.193
CHA-KIN-f512e507-1
0.193
MAR-TRE-8190bb11-76
0.193