Molecule
ID:36140
General Information
Molecular Formula
C₁₇H₁₃Cl₂N₃OS₂
Molecular Mass
410.34062
Exact Mass
408.98770941
Charge
0
InChI
InChI=1S/C17H13Cl2N3OS2/c18-10-1-6-13(14(19)7-10)15-8-25-17(21-15)22-16(23)9-24-12-4-2-11(20)3-5-12/h1-8H,9,20H2,(H,21,22,23)
InChIKey
SHSVIMPWCGAGAM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(n1)c1ccc(cc1Cl)Cl)CSc1ccc(cc1)N
Isomeric Smiles
c1(scc(n1)c1c(cc(cc1)Cl)Cl)NC(=O)CSc1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
10.640833
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.938196
LogD (pH = 7.4)
4.957208
Log P
4.957696
Molar Refractivity
107.0823
Polarizability
41.484825
Polar Surface Area
68.01
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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