Molecular Properties | |
SMILES: | CS(=O)(=O)NCCC(C(=O)CCc1c[nH]c2ncccc12)C1CCCCC1 |
MW: | 391.537 |
Fraction sp3: | 0.6 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 91.92 |
cLogP: | 3.2004 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
Long aliphatic chain
Hetero_hetero
ZAC-WAB-d55a3c2e-1
0.756
ZAC-WAB-2baeb60f-1
0.756
ZAC-WAB-d55a3c2e-2
0.462
ZAC-WAB-3baddbb3-1
0.462
MAR-TRE-3159af1a-84
0.410
SHR-UNK-cde60afe-1
0.396
GAB-FRA-261eb2a6-1
0.394
NIC-BIO-25446079-4
0.389
MAK-UNK-b1917cc8-5
0.376
ASH-UNK-40b46b30-13
0.375
NIC-BIO-25446079-3
0.371
NIC-BIO-25446079-1
0.368
MAR-TRE-3159af1a-9
0.362
MAR-TRE-3159af1a-24
0.360
MAR-UCB-195bc32d-13
0.360
IND-SYN-3aa4e743-1
0.358
IND-SYN-6c8299e8-5
0.358
MAR-TRE-3159af1a-99
0.355
NIC-BIO-25446079-2
0.354
NIC-BIO-ec630548-1
0.353
SAD-SAT-f25ee457-5
0.350
NIC-BIO-29f4a211-1
0.350
MAR-TRE-3159af1a-40
0.350
MAR-TRE-3159af1a-37
0.350
SAD-SAT-f25ee457-10
0.349
MAR-TRE-3159af1a-70
0.349
AAR-POS-d2a4d1df-20
0.344
MAR-TRE-3159af1a-8
0.344
TRY-UNI-1fd04853-5
0.343
MAR-TRE-3159af1a-1
0.342
MAR-TRE-3159af1a-75
0.342
SAD-SAT-f25ee457-6
0.342
NIC-BIO-29f4a211-2
0.340
NAU-LAT-81109c57-7
0.339
MAR-TRE-3159af1a-90
0.337
NIC-BIO-ec630548-2
0.337
MAR-TRE-3159af1a-44
0.336
MAR-TRE-3159af1a-21
0.336
SID-UNK-90efdc9b-1
0.336
MAR-TRE-3159af1a-41
0.333
MAR-TRE-3159af1a-33
0.333
NIC-BIO-ec630548-4
0.333
NIC-BIO-ec630548-3
0.330
TRY-UNI-1fd04853-7
0.330
SWA-SYN-6423ea73-10
0.327
SWA-SYN-d2e6fa14-9
0.327
KAL-WAB-eb347ebe-1
0.326
ASH-UNK-40b46b30-18
0.321
NIC-BIO-3276ca7f-6
0.321
TRY-UNI-1fd04853-6
0.320
RED-RED-10c9212c-49
0.320
TRY-UNI-1fd04853-8
0.320
NIC-BIO-96ee2ca4-1
0.318
MAR-TRE-3159af1a-66
0.318
ANT-DIA-3c79be55-1
0.317
TRY-UNI-1fd04853-11
0.317
MAR-TRE-3159af1a-16
0.316
NIC-BIO-3276ca7f-4
0.314
NIC-BIO-3276ca7f-1
0.314
TRY-UNI-1fd04853-9
0.314
TAM-UNI-c140e31a-17
0.313
TAM-UNI-c140e31a-18
0.313
MAK-UNK-10572812-6
0.312
MAK-UNK-10572812-7
0.312
NIC-BIO-f814dd3d-1
0.312
SWA-SYN-d2e6fa14-4
0.312
SWA-SYN-6423ea73-4
0.312
MAK-UNK-10572812-12
0.311
TRY-UNI-1fd04853-12
0.308
MAR-TRE-3159af1a-76
0.308
TAM-UNI-c140e31a-4
0.307
DAR-DIA-23aa0b97-12
0.307
MAK-UNK-10572812-13
0.306
MAR-UCB-195bc32d-10
0.306
NIC-BIO-3276ca7f-5
0.306
JON-UNI-57097b3f-2
0.305
NIC-BIO-96ee2ca4-2
0.305
TAM-UNI-c140e31a-8
0.304
ANT-DIA-3c79be55-3
0.303
ASH-UNK-40b46b30-14
0.303
DAR-DIA-23aa0b97-2
0.302
TRY-UNI-1fd04853-10
0.302
MAR-TRE-3159af1a-93
0.301
TAM-UNI-c140e31a-5
0.301
CAL-AMP-9edebd8f-1
0.300
ELE-IMP-dfb36048-2
0.300
DUN-NEW-f8ce3686-10
0.300
MAK-UNK-b2c98f02-5
0.300
MAR-TRE-3159af1a-19
0.299
MAK-UNK-10572812-11
0.298
MAR-TRE-3159af1a-2
0.298
TAM-UNI-c140e31a-9
0.298
DOU-UNK-b5326f8f-17
0.296
DAR-DIA-23aa0b97-1
0.295
MAK-UNK-10572812-9
0.295
MAR-TRE-3159af1a-74
0.294
PET-SGC-a9e9d4f4-1
0.293
PET-SGC-fc67af9f-1
0.293
MAR-TRE-3159af1a-89
0.291
MAR-TRE-3159af1a-35
0.291