C19H19N3O3S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BFFW
FormulaC19H19N3O3S3
IUPAC InChI Key
MDEHMKDVEXAGAJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19N3O3S3/c1-23-13-7-10(8-14(24-2)15(13)25-3)9-20-18-21-11-5-6-12-17(16(11)27-18)28-19(22-12)26-4/h5-8,20H,9H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSC1=[N]=[C]2=CC=[C]3=[N]=C(SC3=C2S1)NCc1cc(OC)c(c(c1)OC)OC
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022619
ChEMBL ID 2392291
Visibility Public
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Format

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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 Time1:34:26 (hh:mm:ss)

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