Molecular Properties | |
SMILES: | N#Cc1ccc([S+]([O-])c2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3CC(O)C3)c2N)cn1 |
MW: | 510.985 |
Fraction sp3: | 0.37 |
HBA: | 10 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 178.26 |
cLogP: | 0.47698 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
charged oxygen or sulfur atoms
Cations
Activated double bonds (3)
Filter22_sulfonium_salt
Filter88_ene_sulfone
aniline
quaternary
Tri_Pentavalent_S
FAB-NA_-a0010840-3
0.418
FAB-NA_-a0010840-2
0.389
AAR-POS-0daf6b7e-8
0.340
THO-SYG-98fc3427-4
0.339
THO-SYG-98fc3427-2
0.337
THO-SYG-98fc3427-5
0.333
AAR-POS-0daf6b7e-7
0.330
MAK-UNK-752736de-1
0.320
AAR-POS-0daf6b7e-1
0.320
THO-SYG-98fc3427-1
0.314
THO-SYG-98fc3427-7
0.307
THO-SYG-98fc3427-6
0.305
THO-SYG-98fc3427-8
0.304
MAK-UNK-7c9d1431-15
0.304
THO-SYG-98fc3427-9
0.299
MAK-UNK-c74072e5-5
0.283
THO-SYG-98fc3427-10
0.280
SEL-UNI-49ab05bd-2
0.278
THO-SYG-98fc3427-11
0.275
MAK-UNK-c74072e5-3
0.271
SAL-INS-1c7a5a55-9
0.271
SAL-INS-1c7a5a55-10
0.267
SAL-INS-1c7a5a55-7
0.259
JAN-GHE-4287bd1a-7
0.257
SAL-INS-1c7a5a55-8
0.254
JAN-GHE-4287bd1a-8
0.252
SEL-UNI-49ab05bd-1
0.250
SEL-UNI-49ab05bd-3
0.250
MAK-UNK-942dcb71-1
0.241
HAN-NEW-5f56c3bc-5
0.236
MAK-UNK-9955b1f3-12
0.234
SAD-SAT-9a6c5cf3-8
0.232
MAK-UNK-942dcb71-2
0.227
JAR-IMP-ed466bb3-18
0.227
SEL-UNI-8426c22c-1
0.225
MAK-UNK-9955b1f3-10
0.224
NJA-MAN-b8640440-15
0.222
MAK-UNK-9955b1f3-11
0.221
MAK-UNK-902cc841-6
0.220
MAK-UNK-72659d64-13
0.215
MAK-UNK-902cc841-5
0.213
SAD-SAT-89668ff1-9
0.212
MAK-UNK-9955b1f3-6
0.212
SAD-SAT-f0a2747f-3
0.211
NIR-THE-ed286faa-2
0.204
MAK-UNK-9955b1f3-9
0.204
NJA-MAN-b8640440-37
0.202
MAK-UNK-9955b1f3-13
0.200
DAN-PUR-3907f623-3
0.196
JOH-UNI-522b0723-4
0.196
MAR-TRE-6c5ef77a-37
0.195
JOH-UNI-522b0723-6
0.194
NJA-MAN-00c90aa2-65
0.194
MAR-TRE-0fda4e82-5
0.194
JOH-UNI-522b0723-5
0.193
MAK-UNK-9955b1f3-5
0.192
MAK-UNK-9955b1f3-7
0.192
MAR-TRE-74c6519b-44
0.192
MAR-TRE-6c5ef77a-35
0.192
NJA-MAN-00c90aa2-12
0.192
NJA-MAN-00c90aa2-70
0.192
VIK-SYN-9a3d118a-8
0.191
ALP-POS-88a7a97e-17
0.190
MAR-TRE-0fda4e82-4
0.189
IAN-BAS-b0010df8-1
0.189
JAC-SHE-cfe9e938-1
0.189
MAK-UNK-72659d64-5
0.189
MAK-UNK-849bee6c-9
0.189
SAD-SAT-f2e2579e-10
0.189
MAK-UNK-72659d64-7
0.188
MAR-TRE-0fda4e82-6
0.188
ALP-POS-88a7a97e-48
0.187
MAK-UNK-9955b1f3-8
0.187
MAK-UNK-10dfa458-41
0.186
MAK-UNK-9955b1f3-17
0.186
TRY-UNI-9f475305-6
0.186
MAR-TRE-6c5ef77a-8
0.186
JOH-UNI-522b0723-1
0.185
NJA-MAN-00c90aa2-64
0.185
MAR-TRE-a3327163-37
0.184
MAR-LAB-efb042c5-2
0.184
NJA-MAN-b8640440-31
0.184
NJA-MAN-00c90aa2-25
0.184
JOH-UNI-522b0723-3
0.183
JOH-UNI-522b0723-2
0.183
NJA-MAN-b9fb953f-6
0.183
DAR-DIA-3e9bbd81-8
0.182
NJA-MAN-00c90aa2-18
0.181
NJA-MAN-00c90aa2-40
0.181
NJA-MAN-00c90aa2-36
0.181
NJA-MAN-00c90aa2-69
0.181
MAK-UNK-72659d64-6
0.181
FAB-UNK-2931f40a-1
0.180
MAK-UNK-849bee6c-7
0.180
NJA-MAN-b9fb953f-4
0.180
MAR-TRE-a3327163-46
0.180
DRR-IMP-dff87f5e-9
0.180
MAK-UNK-849bee6c-5
0.180
NJA-MAN-00c90aa2-9
0.180
NJA-MAN-00c90aa2-24
0.180