Molecular Properties | |
SMILES: | NC1=[SH]C(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1 |
MW: | 343.11 |
Fraction sp3: | 0.12 |
HBA: | 4 |
HBD: | 5 |
Rotatable Bonds: | 4 |
TPSA: | 109.14 |
cLogP: | 1.28 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Thiocarbonyl group
Heteroatom-bonded thiocarbonyls
Thiocarbonyls
26
thiols
thiol
thiourea
Thiocarbonyl_group
AAR-POS-d2a4d1df-11
WIL-UNI-5578df48-27
0.646
WIL-UNI-5578df48-28
0.525
BAR-COM-21d20d65-2
0.518
WIL-UNI-5578df48-26
0.500
WIL-UNI-5578df48-30
0.500
BAR-COM-21d20d65-4
0.500
BAR-COM-21d20d65-9
0.500
BAR-COM-21d20d65-1
0.494
BAR-COM-21d20d65-5
0.494
BAR-COM-21d20d65-8
0.482
WIL-UNI-5578df48-24
0.482
BAR-COM-21d20d65-7
0.477
BAR-COM-21d20d65-6
0.471
BAR-COM-21d20d65-3
0.471
WIL-UNI-5578df48-25
0.461
SAD-SAT-135344c3-7
0.456
WIL-UNI-5578df48-21
0.449
JAN-GHE-83b26c96-19
0.447
WAR-XCH-eb7b662f-7
0.447
JOR-UNI-2fc98d0b-7
0.447
DAR-DIA-23aa0b97-14
0.447
WAR-XCH-eb7b662f-6
0.447
WIL-UNI-5578df48-19
0.446
MAK-UNK-30aad1f1-6
0.441
WIL-UNI-5578df48-22
0.427
WIL-UNI-5578df48-20
0.425
ANN-UNI-26382800-4
0.425
WAR-XCH-eb7b662f-1
0.425
DAR-DIA-23aa0b97-5
0.425
JOR-UNI-61e7b1d5-2
0.425
WIL-UNI-5578df48-23
0.422
SAD-SAT-689b7d5a-3
0.410
AAR-POS-d2a4d1df-11
0.392
WIL-UNI-5578df48-15
0.388
MAK-UNK-009ebe36-2
0.387
WAR-XCH-eb7b662f-3
0.385
MAK-UNK-129dcd6f-2
0.385
MAK-UNK-d1e89583-2
0.383
DAR-DIA-23aa0b97-15
0.380
MAK-UNK-10dfa458-24
0.376
MAK-UNK-30aad1f1-8
0.376
WIL-UNI-5578df48-18
0.374
DAR-DIA-842b4336-1
0.372
WIL-UNI-5578df48-31
0.371
SAD-SAT-689b7d5a-8
0.371
SAD-SAT-f25ee457-8
0.371
MAK-UNK-d1e89583-4
0.370
MAK-UNK-d1e89583-7
0.370
MAK-UNK-129dcd6f-9
0.370
SAD-SAT-cefd50cc-1
0.365
WIL-UNI-5578df48-14
0.364
WIL-UNI-5578df48-32
0.364
WIL-UNI-5578df48-17
0.363
DAR-DIA-842b4336-2
0.362
MAR-TRE-2fd8122f-51
0.362
CHR-SOS-363cfb78-1
0.361
DAR-DIA-842b4336-8
0.361
WAR-XCH-eb7b662f-4
0.361
DAR-DIA-842b4336-3
0.358
JOH-UNK-14e6adc5-2
0.358
ANN-UNI-26382800-3
0.358
DAR-DIA-842b4336-4
0.358
WAR-XCH-eb7b662f-5
0.357
SAD-SAT-135344c3-10
0.355
RAL-MED-2de63afb-13
0.355
WAR-XCH-6eb0722e-5
0.354
BAR-COM-5694a99d-1
0.351
ALE-HEI-f28a35b5-4
0.349
DAR-DIA-842b4336-6
0.349
MAK-UNK-10dfa458-16
0.348
HUB-UNK-9845d277-3
0.348
WIL-UNI-5578df48-16
0.347
HUB-UNK-9845d277-14
0.347
MAK-UNK-d1e89583-1
0.346
MAR-TRE-2fd8122f-27
0.346
DAR-DIA-842b4336-5
0.345
DAR-DIA-842b4336-7
0.345
WAR-XCH-eb7b662f-2
0.345
IAN-BAS-df1706d7-1
0.344
ALE-HEI-f28a35b5-15
0.342
TAM-UNI-c140e31a-19
0.341
MAK-UNK-10dfa458-31
0.340
MAK-UNK-009ebe36-7
0.340
SAN-PRS-52b81272-2
0.338
ALE-HEI-f28a35b5-8
0.337
DAR-DIA-842b4336-9
0.337
MAR-TRE-3e4e6814-50
0.337
CHA-MCP-85291e1d-2
0.337
JIA-UNI-12b1f9ae-1
0.337
MAK-UNK-129dcd6f-3
0.337
BAR-COM-5694a99d-5
0.337
MAK-UNK-37f1d6fa-6
0.336
SAD-SAT-689b7d5a-5
0.333
SAD-SAT-135344c3-9
0.333
CHA-MCP-85291e1d-5
0.333
SAD-SAT-24589cd1-4
0.333
MAR-TRE-2fd8122f-39
0.333
MAK-UNK-129dcd6f-12
0.333
AHN-SAT-d468bb5b-1
0.330
WAR-XCH-6eb0722e-6
0.330