MMsINC Database Search


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MMsINC code: MMs02521686

Type: Neutral
Formula: C₁₁H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(COC)C)c1ccc(OC)cc1

InChI:

InChI=1/C11H17NO4S/c1-9(8-15-2)12-17(13,14)11-6-4-10(16-3)5-7-11/h4-7,9,12H,8H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0013 kcal/mol

Physical Properties
Molecular Weight: 259.326 g/mol	logS: -1.74309	SlogP: 1.0084	Reactive groups: 0

Topological Properties
Globularity: 0.0967332	Sterimol/B1: 2.60805	Sterimol/B2: 3.1917	Sterimol/B3: 4.56332
Sterimol/B4: 6.27152	Sterimol/L: 14.8928

Surface and Volume Properties
Accessible surface: 473.094	Positive charged surface: 338.801	Negative charged surface: 134.293	Volume: 237.875
Hydrophobic surface: 366.671	Hydrophilic surface: 106.423

Pharmacophoric Properties
Hydrogen bond donors: 1	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.