C18H19N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OKSM
FormulaC18H19N3O2S
IUPAC InChI Key
RDMVGKFNHWTBSH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O2S/c1-11-12(2)24-18-16(11)17(23)19-15(20-18)10-21(13(3)22)9-14-7-5-4-6-8-14/h4-8,23H,9-10H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N(C[C]1=[N]=[C](=c2c(=[N]=1)sc(c2C)C)O)Cc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727318
ChEMBL ID 1496071
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 Time21:39:47 (hh:mm:ss)

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