C18H15N5O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C8S3
FormulaC18H15N5O3S2
IUPAC InChI Key
LLPRSLPCGOKYPB-AWQFTUOYSA-N
IUPAC InChI
InChI=1S/C18H15N5O3S2/c1-11-2-4-12(5-3-11)17-13(9-20-24)10-23(22-17)18-21-15-7-6-14(28(19,25)26)8-16(15)27-18/h2-10,24H,1H3,(H2,19,25,26)/b20-9+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O/N=C/c1cn(nc1c1ccc(cc1)C)C1=[N]=[C]2=CC=C(C=C2S1)S(=O)(=O)N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755095
ChEMBL ID 3356275
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time3:12:03 (hh:mm:ss)

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