Molecular Properties | |
SMILES: | N#CCSCC(=O)Nc1ccccc1 |
MW: | 206.05 |
Fraction sp3: | 0.2 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 52.89 |
cLogP: | 1.88 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9740869566 |
MolPort: | MolPort-002-096-206 |
Aliphatic long chain
MAR-TRE-a3327163-48
0.681
MAR-TRE-14ce9fd6-68
0.646
MAR-TRE-a3327163-54
0.633
MAR-TRE-14ce9fd6-59
0.633
MAR-TRE-14ce9fd6-78
0.633
MAR-TRE-a3327163-40
0.596
MAR-TRE-1c920f6f-42
0.484
SAD-SAT-6b5a89f0-8
0.457
MAR-TRE-14ce9fd6-51
0.419
GIA-UNK-3f36037a-7
0.396
WIL-LEE-23e8b574-6
0.379
JOH-SUS-bab12148-1
0.370
CUN-WAB-25b584ee-2
0.365
GIA-UNK-3f36037a-2
0.361
GIA-UNK-3f36037a-4
0.356
DAR-DIA-23aa0b97-20
0.354
MAR-TRE-0fda4e82-84
0.342
JOH-UNI-c7afdb96-12
0.339
PET-SGC-0f1d26ed-2
0.338
MAR-TRE-a3327163-66
0.333
CHR-SOS-7098f804-9
0.333
MAR-TRE-1c920f6f-97
0.329
MAR-TRE-4f781e27-49
0.328
MAR-TRE-1c920f6f-47
0.324
MAR-TRE-1c920f6f-75
0.324
LIL-FNM-e1865f24-1
0.324
MAR-TRE-1c920f6f-65
0.320
MAR-TRE-6c5ef77a-66
0.319
JAG-SYN-9c2cd0bd-8
0.318
SWA-SYN-59528602-3
0.317
MAX-MCD-16e3709a-1
0.315
DAR-DIA-03336633-15
0.313
JAG-SYN-9c2cd0bd-9
0.312
JOH-UNI-c7afdb96-3
0.312
SAN-PRS-52b81272-2
0.311
AAR-POS-d2a4d1df-11
0.310
MAR-TRE-04c86cea-71
0.308
MAR-TRE-14ce9fd6-43
0.307
MAR-TRE-6c5ef77a-67
0.307
AHN-SAT-de2502ba-7
0.306
AAR-UNI-c25c2f1e-71
0.306
AAR-POS-0daf6b7e-44
0.305
CLI-UNI-032f7715-2
0.304
MAR-TRE-0fda4e82-76
0.303
MAR-TRE-dab8f6ea-3
0.301
MAR-TRE-4b834d9a-81
0.301
MAR-TRE-b77b7921-58
0.301
AAR-UNI-c25c2f1e-40
0.300
MAR-TRE-6c5ef77a-64
0.299
TAT-ENA-80bfd3e5-23
0.297
AAR-UNI-c25c2f1e-64
0.295
MAR-TRE-6c5ef77a-74
0.293
JAG-SYN-9c2cd0bd-14
0.292
JAG-SYN-9c2cd0bd-4
0.292
AAR-UNI-c25c2f1e-33
0.292
MAR-TRE-14ce9fd6-37
0.291
AAR-UNI-c25c2f1e-52
0.291
MAR-TRE-67513f76-81
0.291
MAR-TRE-4f781e27-98
0.291
SAD-SAT-2fd372d1-8
0.290
MAR-TRE-0fda4e82-11
0.290
DAR-DIA-842b4336-14
0.290
JOH-UNI-c7afdb96-4
0.290
LON-WEI-120e5cf5-15
0.288
MAR-TRE-6a44bbf2-86
0.288
MAR-TRE-a3327163-32
0.288
PET-SGC-0f1d26ed-1
0.288
MAR-TRE-6c5ef77a-58
0.287
MAR-TRE-0fda4e82-72
0.287
MAR-TRE-0fda4e82-14
0.286
MAR-TRE-0fda4e82-47
0.286
MAR-TRE-0fda4e82-81
0.286
AAR-POS-0daf6b7e-32
0.286
DAR-DIA-23aa0b97-4
0.286
MAR-TRE-1c920f6f-44
0.286
AAR-UNI-c25c2f1e-39
0.286
BEN-DND-031a96cc-8
0.286
MAR-TRE-e86a56b5-66
0.284
MAR-TRE-a3327163-42
0.282
MAR-TRE-a3327163-53
0.282
MAR-TRE-0fda4e82-56
0.282
ANN-UNI-26382800-5
0.282
CHR-SOS-f7373dd1-4
0.282
SID-ELM-8b394441-1
0.281
SID-ELM-8b394441-3
0.281
MAR-TRE-b77b7921-82
0.281
JAG-SYN-9c2cd0bd-7
0.279
CHR-SOS-7098f804-8
0.279
MAR-TRE-14ce9fd6-17
0.279
MAK-UNK-30aad1f1-17
0.278
WIL-UNI-5578df48-6
0.277
AUS-ARG-7cfdce8f-11
0.277
DAR-DIA-fc970077-9
0.277
AAR-UNI-c25c2f1e-51
0.275
MAR-TRE-0fda4e82-31
0.275
AAR-UNI-c25c2f1e-45
0.274
MAR-TRE-6c5ef77a-46
0.273
WIL-UNI-5578df48-8
0.271
MAR-TRE-1c920f6f-3
0.270
DAR-DIA-23aa0b97-3
0.270