C16H17Cl2N3O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UQRT
FormulaC16H17Cl2N3O3S2
IUPAC InChI Key
VDSBHYQEGFHJST-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H17Cl2N3O3S2/c1-8(2)19-12(16(3,4)26-15(19)25)21-13(22)20(14(23)24-21)9-5-6-10(17)11(18)7-9/h5-8,12H,1-4H3/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(N1C(=S)SC([C@H]1n1oc(=O)n(c1=O)c1ccc(c(c1)Cl)Cl)(C)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727285
ChEMBL ID 1495350
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1 day, 2:58:00 (hh:mm:ss)

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