MMsINC Database Search


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MMsINC code: MMs03169463

Type: Neutral
Formula: C₁₅H₁₆O₄S

SMILES:

S(Oc1ccc(cc1)C)(=O)(=O)CCOc1ccccc1

InChI:

InChI=1/C15H16O4S/c1-13-7-9-15(10-8-13)19-20(16,17)12-11-18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0031 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -3.97699	SlogP: 2.78262	Reactive groups: 1

Topological Properties
Globularity: 0.063608	Sterimol/B1: 2.44857	Sterimol/B2: 2.57577	Sterimol/B3: 4.36921
Sterimol/B4: 7.20761	Sterimol/L: 16.4962

Surface and Volume Properties
Accessible surface: 535.405	Positive charged surface: 282.412	Negative charged surface: 252.993	Volume: 268.875
Hydrophobic surface: 457.554	Hydrophilic surface: 77.851

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.