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MMsINC code: MMs00562764

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(CCCC(=O)NCCOc1ccccc1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C20H24N2O3S/c23-19(21-13-14-25-18-10-5-2-6-11-18)12-7-15-26-16-20(24)22-17-8-3-1-4-9-17/h1-6,8-11H,7,12-16H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5902 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.67983	SlogP: 3.3337	Reactive groups: 0

Topological Properties
Globularity: 0.0196092	Sterimol/B1: 3.15604	Sterimol/B2: 3.85026	Sterimol/B3: 4.25314
Sterimol/B4: 4.63319	Sterimol/L: 25.0781

Surface and Volume Properties
Accessible surface: 711.422	Positive charged surface: 458.501	Negative charged surface: 252.921	Volume: 366.375
Hydrophobic surface: 585.548	Hydrophilic surface: 125.874

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.