C10H11N5O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PQWA
FormulaC10H11N5O2S
IUPAC InChI Key
YNMZALIAJIERDQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H12N5O2S/c11-10-13-6-5-9(15-10)14-7-1-3-8(4-2-7)18(12,16)17/h1-4,6,14H,5,11H2,(H2,12,16,17)
IUPAC Name
4-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide
Common Name
Canonical SMILES (Daylight)
N[C]1=[N]=[CH]=CC(=[N]=1)Nc1ccc(cc1)S(=O)(=O)N
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID139599
ChEMBL ID 6633
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time13:40:18 (hh:mm:ss)

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