MMsINC Database Search


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MMsINC code: MMs00317294

Type: Neutral
Formula: C₁₄H₂₁NO₅S

SMILES:

S(=O)(=O)(NCCCOC(C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H21NO5S/c1-11(2)18-7-3-6-15-21(16,17)12-4-5-13-14(10-12)20-9-8-19-13/h4-5,10-11,15H,3,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1637 kcal/mol

Physical Properties
Molecular Weight: 315.39 g/mol	logS: -2.47129	SlogP: 1.5512	Reactive groups: 0

Topological Properties
Globularity: 0.0589031	Sterimol/B1: 3.57858	Sterimol/B2: 4.08976	Sterimol/B3: 4.37936
Sterimol/B4: 6.47807	Sterimol/L: 16.4305

Surface and Volume Properties
Accessible surface: 573.91	Positive charged surface: 398.345	Negative charged surface: 175.565	Volume: 288.5
Hydrophobic surface: 424.661	Hydrophilic surface: 149.249

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: no related molecules available.