C19H18N4O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y1ZR
FormulaC19H18N4O4S2
IUPAC InChI Key
IWDQOBHBVCGSCB-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C19H18N4O4S2/c1-12(18(25)21-14-7-9-15(10-8-14)29(20,26)27)28-19-22-16(11-17(24)23-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,25)(H,23,24)(H2,20,26,27)/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC1=[N]=[C](=CC(=O)N1)c1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022457
ChEMBL ID 2382406
Visibility Public
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NMR Parameters

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 Time1:54:15 (hh:mm:ss)

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