MMsINC Database Search


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MMsINC code: MMs01265480

Type: Neutral
Formula: C₁₆H₁₆O₃S

SMILES:

s1ccc(C)c1C(OCC(=O)c1cc(ccc1C)C)=O

InChI:

InChI=1/C16H16O3S/c1-10-4-5-11(2)13(8-10)14(17)9-19-16(18)15-12(3)6-7-20-15/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7889 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -4.78084	SlogP: 3.71306	Reactive groups: 0

Topological Properties
Globularity: 0.0105435	Sterimol/B1: 2.02982	Sterimol/B2: 2.35764	Sterimol/B3: 2.71752
Sterimol/B4: 7.67319	Sterimol/L: 16.1785

Surface and Volume Properties
Accessible surface: 533.37	Positive charged surface: 290.4	Negative charged surface: 242.97	Volume: 276.375
Hydrophobic surface: 478.695	Hydrophilic surface: 54.675

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.