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MMsINC code: MMs00554283

Type: Ionized
Formula: C₁₉H₁₃N₂O₄S-

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H14N2O4S/c22-17(21-15-5-2-1-4-14(15)19(24)25)12-7-9-13(10-8-12)20-18(23)16-6-3-11-26-16/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)=47.235 kcal/mol

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

Topological Properties
Globularity: 0.00278291	Sterimol/B1: 2.39073	Sterimol/B2: 2.417	Sterimol/B3: 4.19072
Sterimol/B4: 5.37182	Sterimol/L: 20.5481

Surface and Volume Properties
Accessible surface: 595.401	Positive charged surface: 263.606	Negative charged surface: 331.795	Volume: 323.625
Hydrophobic surface: 451.204	Hydrophilic surface: 144.197

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:

MMs00554282
CHEMBLOCK-ZINC04492545