C20H13N4O2S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MS8R
FormulaC20H13N4O2S2
IUPAC InChI Key
MPIHBQNJIHSVSJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17N4O2S2/c1-11-6-7-13-15(8-11)28-20(23-13)24-16(25)9-27-19-18-17(21-10-22-19)12-4-2-3-5-14(12)26-18/h2-6,8,18H,7,9-10H2,1H3,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=CCC2=[N]=C(SC2=C1)NC(=O)CSC1=NCN=C2[C@@H]1Oc1c2cccc1
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1572398
ChEMBL ID 1305440
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time3:42:26 (hh:mm:ss)

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Calculated Solvation Free Energy

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