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MMsINC code: MMs00436282

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)NCCCOC

InChI:

InChI=1/C16H18N2O3S/c1-21-10-5-9-17-15(19)12-6-2-3-7-13(12)18-16(20)14-8-4-11-22-14/h2-4,6-8,11H,5,9-10H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.982 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.65208	SlogP: 2.7667	Reactive groups: 0

Topological Properties
Globularity: 0.0188273	Sterimol/B1: 2.5797	Sterimol/B2: 3.30726	Sterimol/B3: 4.76227
Sterimol/B4: 8.11246	Sterimol/L: 17.8407

Surface and Volume Properties
Accessible surface: 585.928	Positive charged surface: 369.987	Negative charged surface: 215.941	Volume: 299.875
Hydrophobic surface: 512.111	Hydrophilic surface: 73.817

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.