MMsINC Database Search


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MMsINC code: MMs00047642

Type: Neutral
Formula: C₁₂H₁₆O₃S

SMILES:

S(CCC(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C12H16O3S/c1-3-15-12(13)8-9-16-11-6-4-10(14-2)5-7-11/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)=35.8888 kcal/mol

Physical Properties
Molecular Weight: 240.323 g/mol	logS: -3.07396	SlogP: 2.7405	Reactive groups: 1

Topological Properties
Globularity: 0.0128511	Sterimol/B1: 2.37519	Sterimol/B2: 2.37634	Sterimol/B3: 3.3606
Sterimol/B4: 5.1811	Sterimol/L: 17.1439

Surface and Volume Properties
Accessible surface: 493.656	Positive charged surface: 332.446	Negative charged surface: 161.21	Volume: 235.875
Hydrophobic surface: 386.606	Hydrophilic surface: 107.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.