C17H18N4O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U7JQ
FormulaC17H18N4O2S2
IUPAC InChI Key
HKLDILFLBKPVKK-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C17H18N4O2S2/c22-15(18-9-13-7-4-8-23-13)11-25-17-20-19-16-21(17)14(10-24-16)12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2,(H,18,22)/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CSc1nnc2n1c(cs2)c1ccccc1)NC[C@H]1CCCO1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719523
ChEMBL ID 1332049
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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Current Processing StateCompleted
Total Processing Time4:56:06 (hh:mm:ss)

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