Molecular Properties | |
SMILES: | C#Cc1ccc(Nc2csc(NS(=O)(=O)Cc3cccc4c3CN(C(C)=O)CC4)c2)nc1 |
MW: | 466.588 |
Fraction sp3: | 0.22 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 91.4 |
cLogP: | 3.7145 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
triple bond
Hetero_hetero
triple_bond
NIY-UNK-62612a68-1
0.565
NIY-UNK-62612a68-2
0.556
NIY-UNK-62612a68-6
0.423
NIY-UNK-62612a68-5
0.319
NIY-UNK-62612a68-4
0.305
TAM-UNI-d1c3dd9f-13
0.258
MAK-UNK-10799360-20
0.250
BEN-VAN-77cef4f8-7
0.230
MAK-UNK-902cc841-12
0.228
JAN-GHE-fd8d85a5-2
0.224
ELE-IMP-dfb36048-3
0.222
BEN-VAN-77cef4f8-8
0.221
MAK-UNK-30aad1f1-16
0.221
JAN-GHE-bf40f168-2
0.219
JAN-GHE-1d98ec1c-9
0.218
MAK-UNK-30aad1f1-8
0.216
ADA-UCB-6c2cb422-4
0.214
JAN-GHE-bf40f168-6
0.213
MAK-UNK-30aad1f1-17
0.212
BEN-VAN-77cef4f8-13
0.211
BEN-VAN-77cef4f8-14
0.211
MAK-UNK-902cc841-13
0.211
MAT-POS-ea426761-84
0.207
MAK-UNK-902cc841-11
0.206
JAN-GHE-bf40f168-4
0.206
MAK-UNK-30aad1f1-9
0.205
MAK-UNK-902cc841-14
0.205
MAT-POS-ea426761-85
0.204
JAN-GHE-bf40f168-5
0.204
MAK-UNK-30aad1f1-12
0.203
MAT-POS-b5746674-22
0.203
RIT-AID-d1f3f5d2-1
0.203
AAR-UNI-c25c2f1e-6
0.202
BEN-VAN-77cef4f8-9
0.201
TAM-UNI-d1c3dd9f-8
0.200
JAN-GHE-fd8d85a5-6
0.200
PET-UNK-6da3dcd8-18
0.199
MIC-UNK-2744a8e2-5
0.199
SAD-SAT-24589cd1-9
0.199
TAM-UNI-c140e31a-7
0.198
MAK-UNK-30aad1f1-14
0.198
LON-WEI-b8d98729-4
0.198
JAN-GHE-1d98ec1c-7
0.198
NAU-LAT-445f63e5-4
0.198
PET-UNK-6da3dcd8-8
0.197
EDJ-MED-b1cef252-2
0.197
MAT-POS-89bd6af1-2
0.197
MAT-POS-83a7b0a0-2
0.197
ISA-SCH-8e98219b-3
0.197
MAK-UNK-212f693e-5
0.196
BEN-VAN-77cef4f8-10
0.196
BEN-DND-362d364a-3
0.196
PET-UNK-757f8bc8-12
0.196
PET-UNK-757f8bc8-4
0.196
MAK-UNK-30aad1f1-15
0.195
PET-UNK-b566c0b0-9
0.195
EDJ-MED-e9a22d5d-2
0.195
JAN-GHE-bf40f168-1
0.194
MAK-UNK-10dfa458-23
0.194
ADA-UCB-6c2cb422-3
0.194
MAR-TRE-66ac689e-76
0.194
JAN-GHE-fd8d85a5-4
0.194
ALP-POS-c56c1477-4
0.193
MAT-POS-89bd6af1-1
0.193
PET-UNK-ad758083-2
0.193
PET-UNK-c65ea24c-7
0.193
EDJ-MED-cf877e1d-2
0.193
PET-UNK-88d26eaf-1
0.193
DAR-DIA-0cde14eb-18
0.193
PET-UNK-6da3dcd8-19
0.192
JAN-GHE-fd8d85a5-1
0.192
PET-UNK-6da3dcd8-9
0.191
PET-UNK-0d6841fa-2
0.191
JAN-GHE-bf40f168-7
0.190
MAR-TRE-799db12b-34
0.190
KIM-UNI-7d12df64-2
0.190
TAM-UNI-c140e31a-5
0.190
JOH-UNI-ee5ed7c8-12
0.190
JOH-UNI-3fc3434e-12
0.190
JON-UIO-066ce08b-4
0.190
PET-UNK-757f8bc8-3
0.189
MAK-UNK-148caf23-12
0.189
MAK-UNK-6435e6c2-5
0.189
MAR-TRE-799db12b-40
0.189
MAR-TRE-fd17a9b8-56
0.188
MAK-UNK-10dfa458-25
0.188
BEN-VAN-77cef4f8-11
0.188
PET-UNK-6da3dcd8-13
0.188
JON-UIO-066ce08b-5
0.188
MAR-TRE-799db12b-11
0.188
MAR-TRE-f6f5f473-64
0.187
MAR-TRE-92684b97-89
0.187
JAN-GHE-fd8d85a5-3
0.187
MAK-UNK-148caf23-20
0.187
UNK-UNK-2ede4078-87
0.187
SAD-SAT-f25ee457-9
0.187
PET-UNK-6da3dcd8-3
0.186
MAT-POS-b5746674-45
0.186
MAR-TRE-66ac689e-10
0.186
BEN-DND-362d364a-7
0.186