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MMsINC code: MMs03241817

Type: Neutral
Formula: C₂₀H₁₆N₂O₄S

SMILES:

s1cccc1C(=O)NC(Nc1cc(ccc1)C(O)=O)C(=O)c1ccccc1

InChI:

InChI=1/C20H16N2O4S/c23-17(13-6-2-1-3-7-13)18(22-19(24)16-10-5-11-27-16)21-15-9-4-8-14(12-15)20(25)26/h1-12,18,21H,(H,22,24)(H,25,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8242 kcal/mol

Physical Properties
Molecular Weight: 380.424 g/mol	logS: -4.87786	SlogP: 3.4972	Reactive groups: 0

Topological Properties
Globularity: 0.109897	Sterimol/B1: 3.50648	Sterimol/B2: 3.95445	Sterimol/B3: 4.34868
Sterimol/B4: 10.5446	Sterimol/L: 15.8033

Surface and Volume Properties
Accessible surface: 624.456	Positive charged surface: 304.831	Negative charged surface: 319.625	Volume: 340.125
Hydrophobic surface: 452.671	Hydrophilic surface: 171.785

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

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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Ions/Tautomers related molecules

MMs03241818
PUBCHEM-ZINC05331606