Molecule

ID:58958

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄O₂S₃
Molecular Mass
326.4177
Exact Mass
325.99658858
Charge
0
InChI
InChI=1S/C11H10N4O2S3/c1-2-10-13-14-11(19-10)15-20(16,17)9-5-3-8(4-6-9)12-7-18/h3-6H,2H2,1H3,(H,14,15)
InChIKey
FQXOHWUHHKQIOG-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc(s1)NS(=O)(=O)c1ccc(cc1)N=C=S
Isomeric Smiles
c1cc(ccc1N=C=S)S(=O)(=O)Nc1nnc(s1)CC
Calculated Properties
JChem
Acid pKa
6.5695634
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7343183
LogD (pH = 7.4)
2.1237535
Log P
2.765633
Molar Refractivity
83.8252
Polarizability
31.476803
Polar Surface Area
84.31
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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