Molecule

ID:4231

General Information
Structure
Molecular Formula
C₁₈H₂₅N₃O₄S
Molecular Mass
379.4738
Exact Mass
379.1565773
Charge
0
InChI
InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKey
VQPRNSWQIAHPMS-HNNXBMFYSA-N
Canonic Smiles
OC(=O)[C@H](CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)N
Isomeric Smiles
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC[C@H](N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.45
LogD (pH = 5.5)
-0.50
Log P
-0.45
Rotatable Bonds
8
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
2.54
Polar Surface Area
112.73
Polarizability
40.07
Molar Refractivity
101.88
LOG S
-3.58
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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