Molecular Properties | |
SMILES: | O=C(NC(NCCc1ccccc1)c1ccccc1)c1cccs1 |
MW: | 336.46 |
Fraction sp3: | 0.15 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 41.13 |
cLogP: | 4.009 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
non_ring_acetal
het-C-het not in ring
acyclic N-C-N
geminal_amines
ALE-HEI-f28a35b5-9
ANT-DIA-b7f58f21-4
0.323
MAK-UNK-27459e11-4
0.319
MAK-UNK-194150d3-8
0.312
MAK-UNK-194150d3-3
0.312
DEM-REL-172c3d60-2
0.310
DEM-REL-172c3d60-5
0.303
DEM-REL-172c3d60-3
0.303
MAK-UNK-c44f4be0-7
0.302
MAK-UNK-27459e11-2
0.297
ALE-UNK-fca05062-4
0.297
MAK-UNK-c44f4be0-9
0.292
MAK-UNK-27459e11-3
0.288
DEM-REL-172c3d60-4
0.284
MAK-UNK-27459e11-1
0.284
AAR-POS-d2a4d1df-1
0.284
MAK-UNK-31051d4e-4
0.283
LON-WEI-b2874fec-22
0.283
JOH-UNI-c7afdb96-3
0.282
ALE-UNK-fca05062-3
0.272
MAK-UNK-194150d3-12
0.272
MAK-UNK-194150d3-10
0.270
JAY-JBL-db550ec5-2
0.270
MAK-UNK-f983951f-22
0.270
NEL-UNI-1464a899-4
0.267
BAR-COM-4e090d3a-29
0.267
MAK-UNK-194150d3-16
0.263
MAR-TRE-0fda4e82-1
0.261
JUA-UNI-bc099708-1
0.261
MIH-UNI-6b9ca91a-6
0.256
MAK-UNK-10dfa458-9
0.256
MAK-UNK-c44f4be0-8
0.255
VLA-UNK-b5cf542b-1
0.254
LON-WEI-1908424e-16
0.254
MAK-UNK-31051d4e-1
0.253
MAK-UNK-c44f4be0-5
0.253
JAN-GHE-76def03c-2
0.250
MAK-UNK-194150d3-2
0.250
MAK-UNK-194150d3-13
0.250
SEL-UNI-cd366922-5
0.250
MAK-UNK-6ca90168-21
0.250
MAK-UNK-f983951f-13
0.250
MAK-UNK-b2c98f02-2
0.248
AGN-NEW-95323f67-6
0.247
AGN-NEW-9315dc74-1
0.247
NIM-UNI-bb9030bf-1
0.247
MAT-POS-bfefc3ea-2
0.247
JUA-UNI-a9dfaed1-6
0.247
AAR-POS-0daf6b7e-16
0.247
MAK-UNK-c44f4be0-2
0.245
AAR-UNI-c25c2f1e-100
0.244
JUA-UNI-b93289a4-6
0.244
WIL-LEE-23e8b574-5
0.244
MAK-UNK-194150d3-6
0.243
VAL-ASS-c8151e3f-1
0.243
MAK-UNK-b1d4dcd7-6
0.242
NIM-UNI-ed9fc491-3
0.242
AHN-SAT-de2502ba-1
0.241
MAK-UNK-af83ef51-2
0.241
LAU-FAC-8471e121-1
0.241
MAK-UNK-b2c98f02-5
0.240
MAK-UNK-8145c7a0-3
0.240
MAK-UNK-b2c98f02-1
0.240
AGN-NEW-9315dc74-5
0.239
AGN-NEW-95323f67-1
0.239
MAR-TRE-8190bb11-56
0.239
ARI-TAT-5792557e-28
0.239
MAR-TRE-8190bb11-48
0.238
MAK-UNK-31051d4e-2
0.237
SUG-SAT-4be79373-4
0.237
MAR-TRE-74c6519b-100
0.237
PAU-WEI-b9b69149-1
0.237
MAK-UNK-b2c98f02-4
0.235
MAK-UNK-c44f4be0-6
0.235
MAK-UNK-10dfa458-39
0.235
PAU-WEI-b9b69149-4
0.235
ALE-UNK-fca05062-6
0.234
MAK-UNK-c44f4be0-1
0.234
MED-COV-4280ac29-26
0.233
MAR-TRE-74c6519b-52
0.233
DAN-MCD-9950a804-1
0.233
DAN-MCD-1a622181-1
0.233
KUS-THE-322b9b63-2
0.233
MAK-UNK-07311286-1
0.233
MAK-UNK-07311286-2
0.233
MAR-TRE-6a44bbf2-9
0.233
MAR-TRE-0fda4e82-24
0.232
MAK-UNK-31051d4e-5
0.232
MAK-UNK-31051d4e-6
0.232
GIA-UNK-20b63697-7
0.232
MAK-UNK-27459e11-5
0.231
MAK-UNK-b2c98f02-3
0.230
AAR-UNI-c25c2f1e-62
0.230
SAL-INS-68b48d12-4
0.229
JAY-JBL-db550ec5-1
0.229
RED-RED-10c9212c-47
0.228
MAR-TRE-9d18ae8c-81
0.228
DUN-NEW-f8ce3686-23
0.227
MAK-UNK-b2c98f02-8
0.226
NJA-MAN-b9fb953f-8
0.226
MAK-UNK-194150d3-4
0.226