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MMsINC code: MMs02029329

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1nccn1-c1ccccc1OC

InChI:

InChI=1/C20H19N3O3S/c1-14(24)15-7-9-16(10-8-15)22-19(25)13-27-20-21-11-12-23(20)17-5-3-4-6-18(17)26-2/h3-12H,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.131 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -5.68919	SlogP: 3.8143	Reactive groups: 0

Topological Properties
Globularity: 0.0656128	Sterimol/B1: 4.05173	Sterimol/B2: 4.45526	Sterimol/B3: 4.7299
Sterimol/B4: 6.89785	Sterimol/L: 18.5313

Surface and Volume Properties
Accessible surface: 661.029	Positive charged surface: 425.716	Negative charged surface: 235.312	Volume: 357.25
Hydrophobic surface: 527.701	Hydrophilic surface: 133.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.