MMsINC Database Search


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MMsINC code: MMs02123314

Type: Neutral
Formula: C₁₁H₁₆O₄S

SMILES:

S(OCCOc1ccc(cc1)CC)(=O)(=O)C

InChI:

InChI=1/C11H16O4S/c1-3-10-4-6-11(7-5-10)14-8-9-15-16(2,12)13/h4-7H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7266 kcal/mol

Physical Properties
Molecular Weight: 244.311 g/mol	logS: -2.79013	SlogP: 1.60397	Reactive groups: 0

Topological Properties
Globularity: 0.0398223	Sterimol/B1: 2.0942	Sterimol/B2: 3.59811	Sterimol/B3: 3.65316
Sterimol/B4: 4.61585	Sterimol/L: 15.7487

Surface and Volume Properties
Accessible surface: 484.082	Positive charged surface: 283.09	Negative charged surface: 200.992	Volume: 223
Hydrophobic surface: 372.291	Hydrophilic surface: 111.791

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.