Molecular Properties | |
SMILES: | Nc1ccc(CC(=O)N(Cc2ccsc2)c2ccc(NC(=O)c3ccccc3)cc2)cn1 |
MW: | 442.544 |
Fraction sp3: | 0.08 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 88.32 |
cLogP: | 4.7535 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aniline
RUT-UNI-630c5802-2
0.724
RUT-UNI-630c5802-12
0.722
RUT-UNI-630c5802-8
0.711
RUT-UNI-630c5802-16
0.642
RUT-UNI-630c5802-4
0.634
RUT-UNI-630c5802-1
0.534
RUT-UNI-630c5802-10
0.515
RUT-UNI-630c5802-6
0.505
RUT-UNI-630c5802-11
0.458
RUT-UNI-630c5802-14
0.453
RUT-UNI-630c5802-7
0.453
PET-UNK-55f647aa-3
0.432
RAL-THA-d07c7800-5
0.431
RAL-THA-d07c7800-1
0.426
RAL-THA-d07c7800-2
0.409
RAL-THA-d07c7800-4
0.409
RAL-THA-d07c7800-6
0.402
RUT-UNI-630c5802-15
0.393
RUT-UNI-630c5802-9
0.376
ALP-POS-c0c213c9-5
0.371
RAL-THA-d07c7800-3
0.371
RUT-UNI-630c5802-5
0.371
ROB-IMP-e811baff-1
0.366
ALP-POS-c59291d4-3
0.365
PET-UNK-1901c25b-1
0.364
ALP-POS-c59291d4-2
0.363
UNK-UNK-2ede4078-44
0.355
ALP-POS-c59291d4-4
0.349
ALP-POS-8ed8d9ec-7
0.343
PET-UNK-7374c256-1
0.343
ALP-POS-c0c213c9-6
0.339
MAK-UNK-b7886382-2
0.336
ALP-POS-c59291d4-1
0.333
RUT-UNI-630c5802-13
0.333
CHR-SOS-7098f804-9
0.329
PET-UNK-55f647aa-2
0.327
CHR-SOS-7098f804-6
0.322
RAL-THA-4a5dabff-1
0.321
ALP-POS-8ed8d9ec-12
0.317
ALP-POS-c0c213c9-12
0.313
ALP-POS-c0c213c9-11
0.312
PET-UNK-b75fdf9f-1
0.312
NAU-LAT-a5c7d7cb-4
0.307
ALP-POS-d2866bdf-1
0.306
ALP-POS-6d04362c-3
0.305
PET-UNK-b75fdf9f-3
0.305
RUT-UNI-630c5802-24
0.304
RUT-UNI-630c5802-26
0.304
PET-UNK-55f647aa-1
0.302
RAL-THA-4a5dabff-8
0.300
ALP-POS-bad7201a-5
0.298
PET-UNK-1901c25b-2
0.296
RAL-THA-4a5dabff-2
0.296
ALP-POS-6d04362c-4
0.294
MAR-TRE-74c6519b-52
0.294
MAT-POS-ffe83904-1
0.291
RUT-UNI-630c5802-25
0.291
MAR-TRE-4f781e27-12
0.289
ALP-POS-8ed8d9ec-10
0.288
RUT-UNI-630c5802-27
0.288
AAR-POS-fca48359-1
0.286
RAL-THA-4a5dabff-3
0.283
JUL-TUD-06b2044f-43
0.282
MAR-TRE-f6f5f473-77
0.280
ALP-POS-bad7201a-9
0.278
AAR-UNI-c25c2f1e-82
0.277
MAR-TRE-9d18ae8c-18
0.274
KEI-TRE-d5e2018a-71
0.268
ALP-POS-c0c213c9-14
0.267
MAR-LAB-efb042c5-6
0.266
HOL-KAN-828c7b64-1
0.266
NIC-UNI-0cb6411b-1
0.265
MAR-TRE-f6f5f473-90
0.264
NIR-WEI-75ed5c39-1
0.263
ALP-POS-87c86d55-2
0.262
MAK-UNK-b7886382-1
0.262
ALP-POS-c3a96089-1
0.261
PET-UNK-b75fdf9f-2
0.259
RUT-UNI-630c5802-23
0.258
WIL-UNI-5578df48-3
0.255
ALP-POS-c0c213c9-4
0.254
ALP-POS-bad7201a-14
0.254
MAR-TRE-8190bb11-69
0.252
AAR-UNI-c25c2f1e-2
0.252
AAR-UNI-c25c2f1e-9
0.252
ALP-POS-a3de0cb1-9
0.250
ALP-POS-8ed8d9ec-13
0.250
DRA-CSI-3ab97369-14
0.250
DRA-CSI-13f611db-2
0.250
MAR-TRE-66ac689e-51
0.250
MAR-TRE-4f781e27-1
0.250
ALP-POS-bad7201a-10
0.248
MAR-TRE-74c6519b-24
0.248
WIL-UNI-5578df48-8
0.248
MAR-TRE-66ac689e-88
0.248
DAR-DIA-842b4336-10
0.247
ALP-POS-bad7201a-6
0.246
ALP-POS-a3de0cb1-15
0.246
MAR-TRE-7f7bb9f0-47
0.245
MAR-TRE-3e4e6814-23
0.243