C18H19ClN4O2S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YHIR
FormulaC18H19ClN4O2S3
IUPAC InChI Key
BOWIRFLQUQZTCI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20ClN4O2S3/c19-11-4-6-12(7-5-11)26-10-15-22-17(21-8-9-28(20,24)25)16-13-2-1-3-14(13)27-18(16)23-15/h4-7,16,21H,1-3,8-10H2,(H2,20,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)SC[C]1=[N]=C(NCC[S+2](=[O-])(=[O-])N)[C@H]2C(=[N]=1)SC1=C2CCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID545837
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time23:49:10 (hh:mm:ss)

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