C17H20N4O3S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)36MO
FormulaC17H20N4O3S3
IUPAC InChI Key
IFENMUJWNSICEG-NSHDSACASA-N
IUPAC InChI
InChI=1S/C17H20N4O3S3/c1-24-15(23)11(8-10-26-2)18-14(22)7-9-20-17(25)21-12-5-3-4-6-13(12)27-16(21)19-20/h3-6,11H,7-10H2,1-2H3,(H,18,22)/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSCC[C@@H](C(=O)OC)NC(=O)CCn1nc2n(c1=S)c1c(s2)cccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022610
ChEMBL ID 2391897
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1:54:36 (hh:mm:ss)

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