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MMsINC code: MMs00105017

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCN1CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C13H20N2O4S/c1-18-12-2-4-13(5-3-12)20(16,17)14-6-7-15-8-10-19-11-9-15/h2-5,14H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8045 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -1.46261	SlogP: 0.3057	Reactive groups: 0

Topological Properties
Globularity: 0.0936612	Sterimol/B1: 2.08808	Sterimol/B2: 3.36335	Sterimol/B3: 4.46019
Sterimol/B4: 8.20936	Sterimol/L: 14.9257

Surface and Volume Properties
Accessible surface: 538.805	Positive charged surface: 395.312	Negative charged surface: 143.493	Volume: 275
Hydrophobic surface: 430.589	Hydrophilic surface: 108.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00105018
ASINEX-ZINC00272882