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MMsINC code: MMs01077873

Type: Ionized
Formula: C₁₉H₁₃N₂O₄S-

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H14N2O4S/c22-17(21-15-8-2-1-7-14(15)19(24)25)12-5-3-6-13(11-12)20-18(23)16-9-4-10-26-16/h1-11H,(H,20,23)(H,21,22)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7789 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -5.36138	SlogP: 2.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0131309	Sterimol/B1: 2.77258	Sterimol/B2: 3.1279	Sterimol/B3: 3.20616
Sterimol/B4: 7.22589	Sterimol/L: 19.1515

Surface and Volume Properties
Accessible surface: 592.677	Positive charged surface: 261.754	Negative charged surface: 330.923	Volume: 323.75
Hydrophobic surface: 446.723	Hydrophilic surface: 145.954

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

MMs01077872
CHEMSTAR-ZINC01208496