Molecular Properties | |
SMILES: | CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc(-c3ccccc3)nn2)cc1 |
MW: | 445.16 |
Fraction sp3: | 0.17 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 80.12 |
cLogP: | 4.59 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-c59291d4-2
RAL-THA-d07c7800-5
0.656
RAL-THA-d07c7800-3
0.633
RAL-THA-d07c7800-1
0.619
RAL-THA-d07c7800-4
0.596
ALP-POS-c59291d4-2
0.570
RAL-THA-d07c7800-6
0.570
ALP-POS-c0c213c9-5
0.515
ROB-IMP-e811baff-1
0.458
ALP-POS-c0c213c9-11
0.442
ALP-POS-bad7201a-14
0.438
RUT-UNI-630c5802-1
0.438
ALP-POS-c59291d4-4
0.429
ALP-POS-c59291d4-3
0.429
ALP-POS-c0c213c9-12
0.426
ALP-POS-c59291d4-1
0.411
RUT-UNI-630c5802-3
0.409
RUT-UNI-630c5802-2
0.404
ALP-POS-87c86d55-2
0.402
RUT-UNI-630c5802-4
0.396
RAL-THA-4a5dabff-8
0.395
RAL-THA-4a5dabff-1
0.388
PET-UNK-b75fdf9f-3
0.386
ALP-POS-bad7201a-5
0.385
RUT-UNI-630c5802-27
0.384
ALP-POS-d2866bdf-1
0.383
PET-UNK-1901c25b-2
0.382
ALP-POS-c0c213c9-6
0.378
RUT-UNI-630c5802-26
0.378
PET-UNK-b75fdf9f-1
0.377
ALP-POS-a1bdc92a-1
0.370
RUT-UNI-630c5802-24
0.366
ALP-POS-a3de0cb1-2
0.361
ALP-POS-c0c213c9-4
0.360
ALP-POS-8ed8d9ec-7
0.358
PET-UNK-7374c256-1
0.358
MAT-POS-ffe83904-1
0.358
ALP-POS-a3de0cb1-1
0.357
ALP-POS-6d04362c-3
0.353
ALP-POS-6d04362c-4
0.353
ALP-POS-8ed8d9ec-10
0.348
UNK-UNK-2ede4078-44
0.345
RAL-THA-4a5dabff-6
0.342
EDJ-MED-06d94977-1
0.340
PET-UNK-55f647aa-3
0.337
RUT-UNI-630c5802-25
0.336
RAL-THA-4a5dabff-2
0.333
ALP-POS-8ed8d9ec-1
0.331
RUT-UNI-630c5802-5
0.328
RAL-THA-4a5dabff-3
0.321
ALP-POS-8ed8d9ec-12
0.320
RUT-UNI-630c5802-8
0.308
MAD-UNK-84a4f939-1
0.308
MAD-UNK-b1ea4171-1
0.308
PET-UNK-1901c25b-1
0.307
ALP-POS-bad7201a-9
0.304
MAT-POS-06036648-3
0.303
RUT-UNI-630c5802-6
0.303
RUT-UNI-630c5802-9
0.302
HOL-KAN-828c7b64-1
0.299
ALP-POS-bad7201a-7
0.298
RUT-UNI-630c5802-7
0.298
PET-UNK-55f647aa-2
0.297
MAT-POS-06036648-4
0.296
PET-UNK-b75fdf9f-2
0.296
RUT-UNI-630c5802-21
0.293
UNK-UNK-2ede4078-14
0.292
ALP-POS-8ed8d9ec-11
0.288
RUT-UNI-630c5802-18
0.287
MAK-UNK-b7886382-2
0.286
RAL-THA-4a5dabff-7
0.282
RUT-UNI-630c5802-20
0.282
RUT-UNI-630c5802-22
0.277
ALP-POS-6d04362c-1
0.277
ALP-POS-a3de0cb1-10
0.276
RUT-UNI-630c5802-17
0.276
RUT-UNI-630c5802-12
0.274
ALP-POS-8ed8d9ec-5
0.273
RUT-UNI-630c5802-11
0.272
RUT-UNI-630c5802-10
0.268
ALP-POS-c0c213c9-7
0.267
NIR-WEI-75ed5c39-1
0.267
NAU-LAT-a5c7d7cb-4
0.267
RUT-UNI-630c5802-19
0.263
PET-UNK-55f647aa-1
0.262
DAR-DIA-667e571f-5
0.259
JAR-KUA-672ec752-7
0.259
MAR-LAB-efb042c5-6
0.258
ALP-POS-6d04362c-5
0.256
ALP-POS-a3de0cb1-9
0.254
ALP-POS-8ed8d9ec-13
0.254
CHO-MSK-00c5269a-2
0.254
DAR-DIA-093892e4-5
0.254
DAR-DIA-093892e4-11
0.254
RUT-UNI-630c5802-13
0.254
ALP-POS-bad7201a-10
0.252
RUT-UNI-630c5802-23
0.252
ALP-POS-bad7201a-15
0.250
ALP-POS-bad7201a-6
0.250
CHO-MSK-00c5269a-1
0.250
ALP-POS-6d04362c-2
0.250