MMsINC Database Search


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MMsINC code: MMs01624327

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C17H24N2O4S/c1-14-3-2-8-18(13-14)17(20)15-4-6-16(7-5-15)24(21,22)19-9-11-23-12-10-19/h4-7,14H,2-3,8-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5073 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.58598	SlogP: 1.5796	Reactive groups: 0

Topological Properties
Globularity: 0.0517077	Sterimol/B1: 2.75449	Sterimol/B2: 3.52804	Sterimol/B3: 4.27458
Sterimol/B4: 4.87808	Sterimol/L: 17.7681

Surface and Volume Properties
Accessible surface: 585.675	Positive charged surface: 413.617	Negative charged surface: 172.058	Volume: 325.625
Hydrophobic surface: 462.792	Hydrophilic surface: 122.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.