Molecular Properties | |
SMILES: | Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCNC(CS)C(=O)O |
MW: | 575.688 |
Fraction sp3: | 0.41 |
HBA: | 8 |
HBD: | 8 |
Rotatable Bonds: | 16 |
TPSA: | 194.32 |
cLogP: | 0.992420000000002 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
thiol_warhead
Thiols
Filter74_thiol
thiols
thiol
Long aliphatic chain
thioles_(not_aromatic)
AAR-POS-d2a4d1df-16
CHA-KIN-7308df58-1
0.760
CHA-KIN-87c379ac-2
0.627
CHA-KIN-7308df58-2
0.495
CHA-KIN-7308df58-3
0.448
CHA-KIN-45d1307a-3
0.402
CHA-KIN-45d1307a-2
0.377
CHA-KIN-45d1307a-1
0.363
CHA-KIN-bfe9b535-5
0.336
MAR-TRE-e86a56b5-66
0.333
MAR-TRE-e86a56b5-63
0.302
MAR-TRE-fffca54f-96
0.302
MAR-TRE-e86a56b5-47
0.300
MAR-TRE-e86a56b5-31
0.291
MAR-TRE-e86a56b5-46
0.290
CHA-KIN-bfe9b535-8
0.289
MAR-TRE-e86a56b5-69
0.288
MAR-TRE-e86a56b5-98
0.284
MAR-TRE-e86a56b5-62
0.280
MAR-TRE-e86a56b5-45
0.280
CHA-KIN-bfe9b535-3
0.279
CHA-KIN-bfe9b535-2
0.278
MAR-TRE-e86a56b5-67
0.274
MAR-TRE-e86a56b5-58
0.273
CHA-KIN-bfe9b535-4
0.272
CHA-KIN-bfe9b535-7
0.272
DAR-DIA-2b784ede-38
0.267
TRY-UNI-9f475305-10
0.265
DAR-DIA-2b784ede-47
0.265
MAK-UNK-c44f4be0-9
0.264
MAR-TRE-e86a56b5-55
0.264
TRY-UNI-9f475305-11
0.263
DAR-DIA-2b784ede-43
0.263
MAR-TRE-4f39ef4a-25
0.263
MAR-TRE-e86a56b5-19
0.261
CHA-KIN-bfe9b535-6
0.261
NIC-BIO-a68395b7-4
0.261
CHA-KIN-bfe9b535-1
0.260
CHA-KIN-bfe9b535-9
0.259
SHA-THE-408e7524-23
0.257
MAR-TRE-e86a56b5-97
0.256
DAR-DIA-2b784ede-48
0.255
MAR-TRE-e86a56b5-99
0.255
MAR-TRE-e86a56b5-56
0.255
MAR-TRE-e86a56b5-81
0.255
MAR-TRE-85681e92-70
0.255
MAR-TRE-e86a56b5-28
0.255
AAR-POS-d2a4d1df-16
0.255
MAR-TRE-e86a56b5-73
0.252
VOL-CHA-d666e5ae-3
0.252
DAR-DIA-2b784ede-45
0.252
NIC-BIO-a68395b7-3
0.250
MAR-TRE-e86a56b5-36
0.248
DAR-DIA-2b784ede-44
0.246
DAR-DIA-2b784ede-46
0.246
NIM-UNI-ed9fc491-3
0.246
NIC-BIO-a68395b7-2
0.243
MAK-UNK-c44f4be0-3
0.242
MAK-UNK-c44f4be0-10
0.242
MAK-UNK-c44f4be0-4
0.241
MAK-UNK-c44f4be0-11
0.240
VOL-CHA-d666e5ae-1
0.239
NIC-BIO-a68395b7-5
0.239
MAR-TRE-85681e92-51
0.239
MAK-UNK-c44f4be0-14
0.238
NIM-UNI-ed9fc491-4
0.235
MAK-UNK-10799360-26
0.234
VOL-CHA-d666e5ae-2
0.233
ABH-HOE-1cbf6cd9-2
0.231
MAR-TRE-e86a56b5-64
0.231
VOL-CHA-d666e5ae-4
0.231
NIM-UNI-ed9fc491-1
0.230
NIM-UNI-ed9fc491-2
0.228
MAK-UNK-c44f4be0-8
0.227
MAR-TRE-92684b97-97
0.226
JAN-LUN-3e0f9c09-2
0.225
JAN-LUN-8953ce76-4
0.225
NIC-BIO-a68395b7-1
0.225
SHA-THE-408e7524-9
0.224
MAR-TRE-e86a56b5-54
0.223
MAK-UNK-c44f4be0-7
0.223
DAR-DIA-2b784ede-9
0.221
MAR-TRE-e86a56b5-41
0.220
SHA-THE-408e7524-16
0.219
SAL-INS-68b48d12-11
0.219
SAL-INS-68b48d12-3
0.216
DAR-DIA-2b784ede-10
0.216
JUS-UNI-57125a42-1
0.214
MAR-TRE-92684b97-8
0.214
SAL-INS-68b48d12-5
0.214
MAR-TRE-e86a56b5-50
0.212
LON-WEI-b8d98729-2
0.212
MAR-UCB-195bc32d-14
0.211
MAR-TRE-8190bb11-17
0.211
MAR-TRE-e86a56b5-11
0.211
MAR-TRE-e86a56b5-77
0.210
DAR-DIA-2b784ede-12
0.210
DAV-CRI-25b90884-4
0.208
MAR-TRE-fd17a9b8-61
0.207
YIA-UNI-71f25a82-2
0.207
DAR-DIA-2b784ede-8
0.207