Molecular Properties | |
SMILES: | CC(=O)N(C(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)C1=CNCC=C1C |
MW: | 401.488 |
Fraction sp3: | 0.3 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 86.79 |
cLogP: | 2.47152 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Activated double bonds (3)
Filter88_ene_sulfone
Filter93_acetyl_urea
AAR-POS-0daf6b7e-7
0.459
SEL-UNI-8426c22c-3
0.403
HAN-NEW-5f56c3bc-5
0.374
SEL-UNI-8426c22c-2
0.360
AAR-POS-0daf6b7e-8
0.346
THO-SYG-98fc3427-2
0.325
MAK-UNK-752736de-1
0.321
AAR-POS-0daf6b7e-1
0.321
MAK-UNK-7c9d1431-15
0.318
THO-SYG-98fc3427-1
0.314
SEL-UNI-c5c112eb-2
0.303
MAK-UNK-902cc841-6
0.301
SEL-UNI-c5c112eb-1
0.301
MAK-UNK-902cc841-5
0.291
SAL-INS-1c7a5a55-7
0.289
JAN-GHE-4287bd1a-7
0.287
DAV-SYG-f22c749d-8
0.281
JAN-GHE-4287bd1a-8
0.281
YUN-WES-58b0dbae-4
0.281
DAV-SYG-f22c749d-7
0.280
SAL-INS-1c7a5a55-9
0.277
THO-SYG-98fc3427-9
0.272
SEL-UNI-49ab05bd-2
0.272
JAR-IMP-ed466bb3-18
0.271
THO-SYG-98fc3427-8
0.265
SAD-SAT-f0a2747f-3
0.261
THO-SYG-98fc3427-4
0.259
MAK-UNK-c74072e5-5
0.257
THO-SYG-98fc3427-5
0.254
MAK-UNK-c74072e5-3
0.254
THO-SYG-98fc3427-10
0.250
THO-SYG-98fc3427-7
0.250
THO-SYG-98fc3427-6
0.248
THO-SYG-98fc3427-11
0.245
SAL-INS-1c7a5a55-8
0.245
SAD-SAT-9a6c5cf3-8
0.242
SAL-INS-1c7a5a55-10
0.236
FAB-NA_-a0010840-1
0.225
SEL-UNI-49ab05bd-3
0.224
CLI-TLC-0925f3e9-1
0.223
MAK-UNK-942dcb71-1
0.215
MAK-UNK-942dcb71-2
0.213
MAK-UNK-752736de-6
0.207
FAB-NA_-a0010840-3
0.206
MAK-UNK-3f402c2b-4
0.198
SEL-UNI-49ab05bd-1
0.197
MAK-UNK-752736de-10
0.195
FAB-NA_-a0010840-2
0.193
WAR-XCH-b6889685-56
0.191
MAK-UNK-752736de-8
0.190
MAK-UNK-752736de-12
0.188
WAR-XCH-bdd24732-13
0.180
WAR-XCH-b6889685-4
0.180
MAT-POS-b5746674-55
0.180
NEL-UNI-1464a899-2
0.180
CLI-TLC-0b41e95c-1
0.179
MAK-UNK-752736de-4
0.179
AAR-POS-fca48359-11
0.179
FAR-UNI-9564ba6c-1
0.179
BRU-THA-92256091-24
0.179
MAR-TRE-85681e92-66
0.178
DAN-PUR-3907f623-3
0.177
MAK-UNK-3f402c2b-5
0.177
MAT-POS-b5746674-57
0.176
CLI-TLC-6e8ddb09-1
0.176
AAR-POS-d2a4d1df-27
0.176
MAR-TRE-6a44bbf2-68
0.176
MAR-LAB-efb042c5-5
0.176
INS-INS-8dbfb37c-1
0.176
WIL-WAB-1289c0dd-1
0.175
MAR-TRE-85681e92-59
0.175
MAR-TRE-74c6519b-14
0.174
MAR-TRE-9d18ae8c-83
0.173
MAR-TRE-85681e92-77
0.173
MAR-TRE-85681e92-55
0.172
ALP-POS-e980f4ea-27
0.172
SAD-SAT-2fd372d1-9
0.172
MAK-UNK-acefcb18-6
0.170
MAR-TRE-f6f5f473-63
0.170
NAU-LAT-3f5f3993-3
0.170
MAR-TRE-6a44bbf2-48
0.169
SAD-SAT-65574d3f-4
0.169
MAR-TRE-92684b97-56
0.168
MAK-UNK-df1a028e-5
0.168
MAR-TRE-c317dd82-34
0.168
ALP-POS-ced8ea4d-27
0.168
MAK-UNK-752736de-3
0.167
MAK-UNK-acefcb18-22
0.167
MAR-TRE-3e4e6814-70
0.167
WAR-XCH-79d12f6e-4
0.167
WAR-XCH-bdd24732-2
0.167
MAR-UCB-fd2e172f-35
0.165
CHO-MSK-00c5269a-1
0.165
MAK-UNK-acefcb18-21
0.165
SAD-SAT-9a6c5cf3-2
0.165
MAR-TRE-85681e92-94
0.165
NEL-UNI-1464a899-7
0.165
MAR-UCB-fd2e172f-4
0.163
KEI-TRE-d5e2018a-18
0.162
MAR-UCB-fd2e172f-11
0.162