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MMsINC code: MMs02036846

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(CC(=O)NCc1ccccc1)c1nccn1-c1ccccc1OC

InChI:

InChI=1/C19H19N3O2S/c1-24-17-10-6-5-9-16(17)22-12-11-20-19(22)25-14-18(23)21-13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0333 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.32096	SlogP: 3.5558	Reactive groups: 0

Topological Properties
Globularity: 0.0711045	Sterimol/B1: 2.13181	Sterimol/B2: 2.31596	Sterimol/B3: 5.8236
Sterimol/B4: 8.05313	Sterimol/L: 18.5416

Surface and Volume Properties
Accessible surface: 642.039	Positive charged surface: 424.75	Negative charged surface: 217.289	Volume: 339.875
Hydrophobic surface: 537.542	Hydrophilic surface: 104.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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.