C16H21N2O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)97OP
FormulaC16H21N2O3S2
IUPAC InChI Key
SKGLOUTXRGQNIQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H21N2O3S2/c19-23(20,16-7-4-14-22-16)18-10-8-17(9-11-18)12-13-21-15-5-2-1-3-6-15/h1-7,14,17H,8-13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=S(=O)(c1cccs1)N1CC[NH](CC1)CCOc1ccccc1
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1719538
ChEMBL ID 1332257
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:39:41 (hh:mm:ss)

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