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MMsINC code: MMs02002246

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1nccn1-c1ccccc1

InChI:

InChI=1/C19H19N3O2S/c1-2-24-17-10-8-15(9-11-17)21-18(23)14-25-19-20-12-13-22(19)16-6-4-3-5-7-16/h3-13H,2,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.978 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.70413	SlogP: 4.0018	Reactive groups: 0

Topological Properties
Globularity: 0.020145	Sterimol/B1: 3.11999	Sterimol/B2: 3.23559	Sterimol/B3: 4.25286
Sterimol/B4: 6.84807	Sterimol/L: 20.2078

Surface and Volume Properties
Accessible surface: 649.445	Positive charged surface: 410.416	Negative charged surface: 239.029	Volume: 339.375
Hydrophobic surface: 518.516	Hydrophilic surface: 130.929

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.