Molecular Properties | |
SMILES: | O=C(Cc1cccc(F)c1)NCCn1c(C2CCC(=O)N2)nnc1N1CCSCC1 |
MW: | 432.525 |
Fraction sp3: | 0.5 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 92.15 |
cLogP: | 1.2804 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
KUS-THE-322b9b63-2
0.520
KUS-THE-322b9b63-16
0.439
KUS-THE-322b9b63-23
0.385
KUS-THE-322b9b63-25
0.370
MAR-TRE-3159af1a-53
0.364
KUS-THE-322b9b63-15
0.362
KUS-THE-322b9b63-17
0.348
KUS-THE-322b9b63-14
0.339
KUS-THE-322b9b63-12
0.331
KUS-THE-322b9b63-22
0.327
KUS-THE-322b9b63-7
0.325
KUS-THE-322b9b63-21
0.299
KUS-THE-322b9b63-5
0.295
ALP-POS-95f71980-34
0.295
MAK-UNK-942dcb71-3
0.278
KUS-THE-322b9b63-8
0.274
BEN-DND-76ad4ac9-3
0.271
MAR-TRE-f6f5f473-93
0.262
ALP-POS-95b75b4d-1
0.262
BRU-THA-92256091-9
0.261
BRU-THA-92256091-13
0.261
BRU-THA-92256091-33
0.261
BRU-THA-92256091-28
0.261
MAR-TRE-fd17a9b8-40
0.261
BRU-THA-92256091-35
0.259
BRU-THA-92256091-29
0.257
BRU-THA-92256091-49
0.257
BRU-THA-92256091-89
0.257
BRU-THA-92256091-1
0.255
ALP-POS-e980f4ea-1
0.255
MAK-UNK-942dcb71-4
0.255
BRU-THA-92256091-3
0.254
BRU-THA-92256091-25
0.254
BRU-THA-92256091-69
0.254
ALP-POS-e980f4ea-45
0.254
BRU-THA-92256091-5
0.254
BRU-THA-92256091-45
0.254
BRU-THA-92256091-53
0.254
BRU-THA-92256091-78
0.253
RAL-THA-2d450e86-10
0.252
BRU-THA-92256091-2
0.252
WIL-UNI-354943b6-6
0.252
BRU-THA-92256091-90
0.252
MAR-TRE-3159af1a-21
0.250
BRU-THA-92256091-71
0.250
BRU-THA-92256091-50
0.248
BRU-THA-92256091-57
0.248
BRU-THA-92256091-74
0.248
BRU-THA-92256091-72
0.248
JOO-IND-9269dfbd-2
0.248
ALP-POS-8b8a49e1-5
0.248
ALP-POS-90e38439-3
0.248
MIC-UNK-42806bd5-2
0.248
BRU-THA-92256091-38
0.246
ALP-POS-e980f4ea-40
0.246
EDJ-MED-c8e7a002-10
0.246
MAK-UNK-752736de-2
0.245
BRU-THA-92256091-56
0.245
BRU-THA-92256091-4
0.245
BRU-THA-92256091-43
0.245
BRU-THA-92256091-10
0.245
ALP-POS-e980f4ea-29
0.245
MAR-TRE-04c86cea-72
0.244
JOO-IND-9269dfbd-1
0.244
ALP-POS-305f6ec3-37
0.243
JAN-GHE-f4ca5a00-16
0.243
BRU-THA-92256091-70
0.243
BRU-THA-92256091-66
0.243
ALP-POS-e980f4ea-31
0.243
ALP-POS-b0bc6a46-28
0.243
ALP-POS-e980f4ea-43
0.243
ALP-POS-02c6a514-47
0.243
BRU-THA-92256091-34
0.243
BRU-THA-92256091-27
0.243
TAT-ENA-80bfd3e5-12
0.242
NIM-UNI-310206f0-54
0.242
CHE-UNK-35529387-1
0.242
MIC-UNK-8686cf1d-8
0.241
AAR-UNI-c25c2f1e-94
0.241
ALP-POS-e980f4ea-3
0.241
ALP-POS-e980f4ea-23
0.241
ALP-POS-ced8ea4d-40
0.241
ALP-POS-ced8ea4d-45
0.241
ALP-POS-e980f4ea-66
0.241
ALP-POS-ced8ea4d-13
0.241
ALP-POS-ced8ea4d-22
0.241
ALP-POS-8b8a49e1-7
0.240
BRU-THA-92256091-11
0.240
MAR-TRE-f6f5f473-45
0.240
BRU-THA-92256091-47
0.240
MAR-TRE-4b834d9a-2
0.240
BRU-THA-92256091-36
0.239
ALP-POS-ced8ea4d-56
0.239
ALP-POS-ced8ea4d-29
0.239
WIL-UNI-354943b6-3
0.239
MAR-TRE-92684b97-91
0.239
ALP-POS-e980f4ea-22
0.239
ALP-POS-e980f4ea-13
0.239
ALP-POS-8b8a49e1-8
0.239
MAR-TRE-4b834d9a-69
0.238