Molecular Properties | |
SMILES: | CCNc1ncc(C)cc1C1CC(=O)N(c2cnccc2C)C2C1OC(N[S](=O)=O)CN2C(=O)CCl |
MW: | 536.034 |
Fraction sp3: | 0.48 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 133.83 |
cLogP: | 1.54784 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Singel acyclic N-S bonds
C, N, O, P and S atoms in unusual valence states
Tri_Pentavalent_S
AAR-POS-d2a4d1df-24
DOU-UNK-b5326f8f-8
0.326
DOU-UNK-b5326f8f-4
0.288
DOU-UNK-b5326f8f-5
0.278
MIC-UNK-e8a42ca9-2
0.271
MAK-UNK-ec98eaf6-22
0.268
MIC-UNK-e8a42ca9-1
0.265
MAK-UNK-ec98eaf6-37
0.264
TRY-UNI-1fd04853-2
0.258
SAD-SAT-cefd50cc-10
0.256
TRY-UNI-1fd04853-1
0.254
PET-SGC-175e168c-1
0.254
MAK-UNK-ec98eaf6-23
0.254
MAK-UNK-ec98eaf6-21
0.254
MIC-UNK-df342a3f-2
0.254
DOU-UNK-b5326f8f-7
0.253
PET-SGC-34dcf0dc-1
0.252
VLA-UCB-00f2c2b3-4
0.250
VLA-UCB-00f2c2b3-3
0.247
MAK-UNK-ec98eaf6-15
0.245
NIR-THE-0d6461ce-7
0.244
NIR-THE-0d6461ce-6
0.244
BRU-LEF-ae0885ba-1
0.242
DAR-DIA-fb20be43-4
0.242
PAU-UNI-52c0427f-1
0.242
VLA-UCB-1dbca3b4-4
0.240
VLA-UCB-00f2c2b3-6
0.238
AGN-NEW-63f62ae9-1
0.237
MAK-UNK-10799360-6
0.237
ARI-TAT-5792557e-12
0.236
FOC-CAS-e3a94da8-1
0.235
MAR-TRE-74c6519b-99
0.234
MIH-UNI-e573136b-13
0.234
KIM-UNI-60f168f5-4
0.233
PAU-WEI-f734c343-3
0.232
KIM-UNI-60f168f5-6
0.231
SAD-SAT-89668ff1-3
0.231
MED-COV-4280ac29-34
0.230
AGN-NEW-63f62ae9-2
0.228
PET-UNK-7a31b064-4
0.226
MAR-TRE-d0525fbf-56
0.225
MAR-TRE-f5c2d31c-42
0.225
MAR-TRE-74c6519b-80
0.224
THO-SYG-98fc3427-4
0.224
JOR-UNI-61e7b1d5-4
0.224
KIM-UNI-60f168f5-2
0.223
KIM-UNI-60f168f5-3
0.223
BAR-COM-0f94fc3d-26
0.222
KIM-UNI-60f168f5-5
0.221
JAN-UNI-2e92c4b1-5
0.221
THO-SYG-98fc3427-5
0.221
MIC-UNK-df342a3f-1
0.221
RAL-THA-901e9a10-8
0.221
DAR-DIA-fb20be43-1
0.220
JOR-UNI-61e7b1d5-21
0.220
CHR-SOS-363cfb78-2
0.220
MAR-TRE-f6f5f473-57
0.219
BAR-COM-ebf5acce-13
0.219
DAR-DIA-2b784ede-32
0.219
DAR-DIA-fb20be43-5
0.219
JOR-UNI-61e7b1d5-1
0.219
PET-UNK-bbe8d7ff-1
0.219
MAR-TRE-74c6519b-33
0.218
JAG-UCB-cedd89ab-1
0.218
JOR-UNI-61e7b1d5-17
0.218
BAR-COM-ebf5acce-7
0.217
JOR-UNI-61e7b1d5-8
0.217
JOR-UNI-61e7b1d5-13
0.217
BAR-COM-ebf5acce-2
0.216
MAR-TRE-d0525fbf-42
0.215
JOR-UNI-61e7b1d5-15
0.215
JOR-UNI-61e7b1d5-19
0.215
JUL-TUD-06b2044f-94
0.215
FOC-CAS-e3a94da8-2
0.215
JOH-MR_-42fa5481-13
0.215
MAK-UNK-3e0761f8-6
0.215
JAN-GHE-83b26c96-20
0.214
EDG-MED-0da5ad92-11
0.214
MAK-UNK-3f402c2b-17
0.214
ADA-UCB-6c2cb422-7
0.214
TRY-UNI-69298daf-2
0.214
JOR-UNI-61e7b1d5-6
0.214
JOR-UNI-61e7b1d5-29
0.214
TRY-UNI-9f475305-9
0.213
JAN-UNI-2e92c4b1-4
0.213
PET-UNK-5eca9d1d-3
0.213
JOR-UNI-61e7b1d5-27
0.212
JOR-UNI-61e7b1d5-23
0.212
PET-UNK-7a31b064-3
0.212
TRY-UNI-9f475305-2
0.211
DAR-DIA-2b784ede-24
0.211
HAR-NEW-e34cb1ae-4
0.211
BEN-VAN-ed886787-11
0.211
PED-UNI-b79f0f51-2
0.211
GAB-REV-df64cf17-22
0.211
DAR-DIA-2b784ede-31
0.211
TRY-UNI-bbd40bb4-2
0.210
DAV-CRI-1c77f7a9-5
0.210
EDG-MED-0da5ad92-1
0.210
JAN-GHE-83b26c96-15
0.210
MAK-UNK-ec98eaf6-43
0.210