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MMsINC code: MMs00675769

Type: Ionized
Formula: C₁₉H₁₉N₂O₆S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H20N2O6S/c1-10-12(18(23)24)6-5-7-13(10)20-19(28)21-17(22)11-8-14(25-2)16(27-4)15(9-11)26-3/h5-9H,1-4H3,(H,23,24)(H2,20,21,22,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.661 kcal/mol

Physical Properties
Molecular Weight: 403.435 g/mol	logS: -5.35982	SlogP: 1.51112	Reactive groups: 0

Topological Properties
Globularity: 0.0995702	Sterimol/B1: 2.50886	Sterimol/B2: 5.14608	Sterimol/B3: 5.98708
Sterimol/B4: 6.28681	Sterimol/L: 17.7956

Surface and Volume Properties
Accessible surface: 680.209	Positive charged surface: 427.672	Negative charged surface: 252.537	Volume: 362.75
Hydrophobic surface: 472.609	Hydrophilic surface: 207.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00675768
CHEMBRIDGE-ZINC01160099