MMsINC Database Search


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MMsINC code: MMs00104338

Type: Neutral
Formula: C₁₄H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(OCC)ccc1OCC

InChI:

InChI=1/C14H21NO5S/c1-3-19-12-5-6-13(20-4-2)14(11-12)21(16,17)15-7-9-18-10-8-15/h5-6,11H,3-4,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9151 kcal/mol

Physical Properties
Molecular Weight: 315.39 g/mol	logS: -2.3451	SlogP: 1.5049	Reactive groups: 0

Topological Properties
Globularity: 0.0626867	Sterimol/B1: 2.86905	Sterimol/B2: 4.07249	Sterimol/B3: 4.41585
Sterimol/B4: 7.31584	Sterimol/L: 15.306

Surface and Volume Properties
Accessible surface: 535.086	Positive charged surface: 380.615	Negative charged surface: 154.472	Volume: 290.875
Hydrophobic surface: 418.344	Hydrophilic surface: 116.742

Pharmacophoric Properties
Hydrogen bond donors: 0	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.