MMsINC Database Search


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MMsINC code: MMs02572413

Type: Neutral
Formula: C₁₅H₂₀N₂O₄S

SMILES:

S(CC(=O)N1CCOCC1)CC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C15H20N2O4S/c1-20-13-4-2-12(3-5-13)16-14(18)10-22-11-15(19)17-6-8-21-9-7-17/h2-5H,6-11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.692 kcal/mol

Physical Properties
Molecular Weight: 324.401 g/mol	logS: -2.98729	SlogP: 1.2257	Reactive groups: 0

Topological Properties
Globularity: 0.0180714	Sterimol/B1: 2.86986	Sterimol/B2: 3.69633	Sterimol/B3: 3.70129
Sterimol/B4: 4.09636	Sterimol/L: 20.7304

Surface and Volume Properties
Accessible surface: 589.935	Positive charged surface: 436.484	Negative charged surface: 153.451	Volume: 299.875
Hydrophobic surface: 460.751	Hydrophilic surface: 129.184

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.