Molecular Properties | |
SMILES: | NCC1OC(C2CCCN(Cc3cscn3)C2)Cc2c1ccc(O)c2O |
MW: | 375.494 |
Fraction sp3: | 0.53 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 4 |
TPSA: | 91.84 |
cLogP: | 2.4076 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
catechol
catechol_A(92)
AAR-POS-d2a4d1df-30
MAK-UNK-198e6d85-6
0.667
MAK-UNK-60abb798-5
0.667
MAK-UNK-60abb798-8
0.524
MAK-UNK-2084232d-6
0.524
MAK-UNK-198e6d85-13
0.524
MAK-UNK-c7aa8293-3
0.500
MAK-UNK-198e6d85-1
0.500
MAK-UNK-2084232d-1
0.494
MAK-UNK-01147c51-1
0.489
MAK-UNK-198e6d85-5
0.489
MAK-UNK-60abb798-6
0.489
MAK-UNK-2084232d-3
0.489
MAK-UNK-c7aa8293-8
0.489
MAK-UNK-60abb798-3
0.489
MAK-UNK-01147c51-16
0.489
MAK-UNK-60abb798-2
0.489
MAK-UNK-c7aa8293-17
0.489
MAK-UNK-c7aa8293-7
0.489
MAK-UNK-60abb798-10
0.479
MAK-UNK-198e6d85-10
0.479
MAK-UNK-2084232d-23
0.479
MAK-UNK-01147c51-15
0.479
MAK-UNK-2084232d-11
0.478
MAK-UNK-01147c51-4
0.467
MAK-UNK-2084232d-24
0.461
MAK-UNK-60abb798-7
0.459
MAK-UNK-2084232d-19
0.459
MAK-UNK-60abb798-11
0.459
MAK-UNK-c7aa8293-13
0.459
MAK-UNK-01147c51-3
0.459
MAK-UNK-c7aa8293-14
0.459
MAK-UNK-01147c51-5
0.459
MAK-UNK-2084232d-2
0.459
MAK-UNK-c7aa8293-12
0.459
MAK-UNK-c7aa8293-16
0.457
MAK-UNK-01147c51-6
0.457
MAK-UNK-198e6d85-12
0.444
MAK-UNK-c7aa8293-15
0.438
MAK-UNK-2084232d-4
0.433
MAK-UNK-c7aa8293-5
0.427
MAK-UNK-c7aa8293-4
0.426
MAK-UNK-c7aa8293-9
0.420
MAK-UNK-60abb798-1
0.419
MAK-UNK-198e6d85-7
0.419
MAK-UNK-2084232d-21
0.419
MAK-UNK-198e6d85-16
0.419
MAK-UNK-2084232d-22
0.419
MAK-UNK-2084232d-8
0.419
MAK-UNK-198e6d85-11
0.419
MAK-UNK-198e6d85-14
0.419
MAK-UNK-2084232d-5
0.419
MAK-UNK-2084232d-25
0.419
MAK-UNK-198e6d85-2
0.417
MAK-UNK-2084232d-20
0.417
MAK-UNK-2084232d-10
0.412
MAK-UNK-198e6d85-3
0.409
MAK-UNK-c7aa8293-10
0.409
MAK-UNK-2084232d-17
0.406
MAK-UNK-60abb798-4
0.406
MAK-UNK-2084232d-15
0.406
MAK-UNK-198e6d85-4
0.400
MAK-UNK-2084232d-9
0.398
MAK-UNK-198e6d85-15
0.398
MAK-UNK-2084232d-13
0.378
MAK-UNK-2084232d-12
0.378
MAK-UNK-2084232d-16
0.378
MAK-UNK-198e6d85-9
0.378
MAK-UNK-c7aa8293-6
0.348
MAK-UNK-01147c51-2
0.347
MAK-UNK-01147c51-8
0.344
MAK-UNK-01147c51-7
0.343
MAK-UNK-c7aa8293-11
0.337
MAK-UNK-01147c51-14
0.308
MAK-UNK-c7aa8293-1
0.308
MAR-TRE-c8530538-95
0.194
RAI-NOV-a7d52b4a-4
0.194
WIL-UNI-d4749f31-32
0.194
ALP-POS-c0c213c9-4
0.192
MAK-UNK-212f693e-15
0.190
AAR-POS-d2a4d1df-7
0.188
ALP-POS-c3a96089-1
0.187
TRY-UNI-1fd04853-4
0.186
MAR-TRE-c8530538-99
0.183
MAR-TRE-dab8f6ea-26
0.182
AVI-UNI-c9bf710f-1
0.180
NEH-REV-107bcf72-4
0.180
MAK-UNK-1cb0e944-10
0.179
SEA-TRI-8252c13b-1
0.179
MAK-UNK-e4a48a85-15
0.178
ALP-POS-87c86d55-1
0.177
AVI-UNI-70b60925-1
0.177
KOV-VNK-5e1a909f-48
0.177
BOG-INS-d6bb07dc-1
0.177
MAR-TRE-fffca54f-5
0.176
JOH-ILL-da934517-4
0.175
MAR-SOS-c7881798-8
0.175
MAR-SOS-82e3a7c7-7
0.175
MIH-UNI-e573136b-1
0.175
RAF-SAT-b3ff87a1-3
0.175
MAK-UNK-5e88aa6a-4
0.175