C15H21N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R72Z
FormulaC15H21N3O4S
IUPAC InChI Key
GSFPGLYRCBMJNH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H21N3O4S/c1-4-18(5-2)23(21,22)11-6-7-13-12(10-11)16-14(17(13)3)8-9-15(19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(S(=O)(=O)C1=CC=C2[C](=C1)=[N]=C(N2C)CCC(=O)O)CC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801119
ChEMBL ID 1510527
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:44:03 (hh:mm:ss)

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