MMsINC Database Search


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MMsINC code: MMs00136481

Type: Neutral
Formula: C₁₄H₁₉NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(OCC)=O)cc1

InChI:

InChI=1/C14H19NO6S/c1-2-20-14(16)11-21-12-3-5-13(6-4-12)22(17,18)15-7-9-19-10-8-15/h3-6H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8292 kcal/mol

Physical Properties
Molecular Weight: 329.373 g/mol	logS: -2.37568	SlogP: 0.6494	Reactive groups: 1

Topological Properties
Globularity: 0.0406205	Sterimol/B1: 3.11162	Sterimol/B2: 3.27186	Sterimol/B3: 4.56318
Sterimol/B4: 5.64984	Sterimol/L: 18.6204

Surface and Volume Properties
Accessible surface: 576.458	Positive charged surface: 392.77	Negative charged surface: 183.688	Volume: 290.125
Hydrophobic surface: 434.806	Hydrophilic surface: 141.652

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.