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MMsINC code: MMs00969436

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

s1c-2c(cc1C(=O)NCc1cc(OC)ccc1)C(=O)Nc1c-2cccc1

InChI:

InChI=1/C20H16N2O3S/c1-25-13-6-4-5-12(9-13)11-21-20(24)17-10-15-18(26-17)14-7-2-3-8-16(14)22-19(15)23/h2-10H,11H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6891 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -5.87563	SlogP: 4.1858	Reactive groups: 0

Topological Properties
Globularity: 0.040882	Sterimol/B1: 2.40774	Sterimol/B2: 3.36734	Sterimol/B3: 5.59473
Sterimol/B4: 7.43139	Sterimol/L: 18.1645

Surface and Volume Properties
Accessible surface: 616.048	Positive charged surface: 346.769	Negative charged surface: 269.279	Volume: 333
Hydrophobic surface: 486.871	Hydrophilic surface: 129.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.