Molecule

ID:444

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄ClN₃O₄S₃
Molecular Mass
431.93736
Exact Mass
430.98349662
Charge
0
InChI
InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
InChIKey
NDTSRXAMMQDVSW-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1
Isomeric Smiles
Clc1c(S(=O)(=O)N)cc2S(=O)(=O)N=C(Nc2c1)CSCc1ccccc1
Calculated Properties
JChem
Acid pKa
8.766833
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.8404658
LogD (pH = 7.4)
1.8236142
Log P
1.840787
Molar Refractivity
104.1407
Polarizability
41.080338
Polar Surface Area
118.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.26
LOG S
-4.53
Solubility (Water)
1.29e-02 g/l
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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