Molecular Properties | |
SMILES: | CCc1ccc2c(COC(=O)c3cccc(NS(=O)(=O)/C=C/c4ccccc4)c3)cc(=O)oc2c1 |
MW: | 489.12 |
Fraction sp3: | 0.11 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 102.68 |
cLogP: | 5.13 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4680045841 |
cumarine
Activated double bonds (3)
Filter14_thio_oxopyrylium_salt
Filter88_ene_sulfone
Ester
Hetero_hetero
phenylethene
TAT-ENA-80bfd3e5-35
0.353
MAT-POS-b5746674-114
0.284
AAR-POS-0daf6b7e-31
0.276
MAK-UNK-6435e6c2-7
0.276
MAT-POS-b5746674-116
0.267
TAT-ENA-80bfd3e5-41
0.260
MAK-UNK-9159f8ed-4
0.258
TAT-ENA-80bfd3e5-26
0.256
KRI-MAR-d2e3ef86-10
0.255
TAT-ENA-80bfd3e5-11
0.254
MAK-UNK-902cc841-14
0.248
MAK-UNK-902cc841-12
0.244
MAK-UNK-10dfa458-32
0.241
MAT-POS-ea426761-17
0.237
DAN-MCD-0742953f-1
0.235
MAK-UNK-902cc841-13
0.234
MAK-UNK-9159f8ed-7
0.234
UNK-UNK-2ede4078-80
0.233
MAK-UNK-902cc841-11
0.230
MAK-UNK-9159f8ed-3
0.230
MAT-POS-ea426761-24
0.228
MAK-UNK-9159f8ed-2
0.227
DAV-IMP-59dd6621-3
0.224
MAR-TRE-fd17a9b8-52
0.224
MAK-UNK-9159f8ed-1
0.221
MAR-TRE-f6f5f473-95
0.221
MAT-POS-b5746674-115
0.220
MAK-UNK-7c9d1431-27
0.218
MAT-POS-ea426761-22
0.217
MAK-UNK-9159f8ed-5
0.217
MAK-UNK-10dfa458-23
0.217
RED-RED-10c9212c-30
0.216
LON-WEI-5e7d1b3e-24
0.215
LON-WEI-4d77710c-24
0.215
MAR-TRE-9d18ae8c-1
0.213
MAR-TRE-3e4e6814-63
0.213
MAR-TRE-8190bb11-87
0.210
MAK-UNK-c44f4be0-4
0.207
JAN-GHE-1d98ec1c-8
0.207
TAT-ENA-80bfd3e5-29
0.206
MAK-UNK-27459e11-15
0.204
MAR-TRE-799db12b-73
0.203
MAR-TRE-e86a56b5-41
0.203
MAT-POS-fa06b69f-7
0.203
TAT-ENA-80bfd3e5-45
0.203
JAR-IMP-ed466bb3-18
0.203
TAT-ENA-80bfd3e5-34
0.203
MAR-TRE-e86a56b5-55
0.202
MAT-POS-ea426761-20
0.202
NIC-BIO-2722da07-2
0.201
MAR-TRE-e86a56b5-69
0.200
AAR-UNI-c25c2f1e-30
0.200
KRI-MAR-d2e3ef86-28
0.198
LON-WEI-1908424e-9
0.198
AAR-UNI-c25c2f1e-40
0.198
JON-UIO-d041ac75-5
0.198
JON-UIO-d041ac75-4
0.198
MAK-UNK-c44f4be0-11
0.197
TAT-ENA-80bfd3e5-2
0.197
TOB-UNK-c2aba166-4
0.196
MAR-TRE-e86a56b5-66
0.196
MAR-TRE-4b834d9a-79
0.195
AAR-UNI-c25c2f1e-97
0.195
MIC-FED-19b1f86d-4
0.195
MAK-UNK-c44f4be0-8
0.194
MEL-NAT-8c3652c8-5
0.194
JAN-GHE-1d98ec1c-9
0.193
MAK-UNK-de9577cf-5
0.193
HUB-UNK-9845d277-15
0.193
NIC-BIO-96ee2ca4-2
0.193
MAR-TRE-fd17a9b8-56
0.192
UNK-UNK-2ede4078-31
0.192
DAR-DIA-eace69ff-20
0.192
AAR-POS-fca48359-2
0.191
MAK-UNK-c44f4be0-9
0.191
ALP-POS-02c6a514-48
0.190
BAR-COM-4e090d3a-11
0.190
MAR-TRE-fd17a9b8-63
0.190
DAV-IMP-59dd6621-12
0.190
IAN-BAS-36ca50f1-1
0.190
RUT-UNI-630c5802-3
0.190
RUT-UNI-630c5802-4
0.190
MAR-TRE-e86a56b5-94
0.190
MAK-UNK-c44f4be0-7
0.189
MAR-TRE-3159af1a-47
0.189
CHO-MSK-6e55470f-17
0.189
BEN-DND-03ad4429-4
0.189
KEI-TRE-d5e2018a-93
0.188
MAR-TRE-9d18ae8c-62
0.188
ALP-POS-a2344586-1
0.188
UNK-CYC-68f84b31-24
0.188
GER-UNI-9e096ee1-1
0.188
MAR-TRE-04c86cea-41
0.188
TER-UNK-b9d4d16f-1
0.187
EMI-TUK-a58865cc-1
0.187
DRA-CSI-0a78d9ba-12
0.187
MAK-UNK-acefcb18-26
0.187
KRI-MAR-d2e3ef86-8
0.187
WIL-UNI-1faa9b10-46
0.186
MAR-TRE-c8530538-84
0.186