MMsINC Database Search


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MMsINC code: MMs00426643

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOC)c1cc(ccc1C)C)C

InChI:

InChI=1/C15H24N2O4S/c1-12-6-7-13(2)14(10-12)17(22(4,19)20)11-15(18)16-8-5-9-21-3/h6-7,10H,5,8-9,11H2,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.969 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -2.44981	SlogP: 1.22214	Reactive groups: 0

Topological Properties
Globularity: 0.092187	Sterimol/B1: 2.30177	Sterimol/B2: 3.41915	Sterimol/B3: 5.03965
Sterimol/B4: 9.0335	Sterimol/L: 16.246

Surface and Volume Properties
Accessible surface: 594.371	Positive charged surface: 413.917	Negative charged surface: 180.454	Volume: 316.875
Hydrophobic surface: 493.588	Hydrophilic surface: 100.783

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.