MMsINC Database Search


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MMsINC code: MMs00116415

Type: Neutral
Formula: C₁₂H₁₆O₄S

SMILES:

S(=O)(=O)(C(C)(C)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C12H16O4S/c1-12(2,3)17(14,15)10-8-6-5-7-9(10)11(13)16-4/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.755 kcal/mol

Physical Properties
Molecular Weight: 256.322 g/mol	logS: -2.88893	SlogP: 2.0454	Reactive groups: 0

Topological Properties
Globularity: 0.180414	Sterimol/B1: 2.49397	Sterimol/B2: 4.0995	Sterimol/B3: 4.89532
Sterimol/B4: 6.81591	Sterimol/L: 10.1881

Surface and Volume Properties
Accessible surface: 431.193	Positive charged surface: 272.534	Negative charged surface: 158.659	Volume: 230.5
Hydrophobic surface: 330.65	Hydrophilic surface: 100.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.