MMsINC Database Search


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MMsINC code: MMs00191016

Type: Ionized
Formula: C₁₉H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H20N2O6S/c1-13-6-7-14(12-17(13)28(25,26)21-8-10-27-11-9-21)18(22)20-16-5-3-2-4-15(16)19(23)24/h2-7,12H,8-11H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7476 kcal/mol

Physical Properties
Molecular Weight: 403.435 g/mol	logS: -3.95023	SlogP: 0.63172	Reactive groups: 0

Topological Properties
Globularity: 0.0579611	Sterimol/B1: 2.37274	Sterimol/B2: 4.22737	Sterimol/B3: 4.29899
Sterimol/B4: 8.44233	Sterimol/L: 16.8738

Surface and Volume Properties
Accessible surface: 605.621	Positive charged surface: 339.527	Negative charged surface: 266.094	Volume: 353.75
Hydrophobic surface: 426.372	Hydrophilic surface: 179.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00191015
ASINEX-ZINC00847740