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MMsINC code: MMs00517458

Type: Ionized
Formula: C₁₉H₁₃N₂O₄S-

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1027 kcal/mol

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

Topological Properties
Globularity: 0.0174039	Sterimol/B1: 2.56823	Sterimol/B2: 2.57393	Sterimol/B3: 3.48986
Sterimol/B4: 7.70027	Sterimol/L: 20.8045

Surface and Volume Properties
Accessible surface: 616.261	Positive charged surface: 265.2	Negative charged surface: 351.061	Volume: 325.25
Hydrophobic surface: 445.507	Hydrophilic surface: 170.754

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:

MMs00517457
CHEMBLOCK-ZINC01199604