MMsINC Database Search


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MMsINC code: MMs01724816

Type: Neutral
Formula: C₁₄H₁₂O₃S

SMILES:

s1c(ccc1C(C(O)=O)C)C(=O)c1ccccc1

InChI:

InChI=1/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6438 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.64992	SlogP: 3.1672	Reactive groups: 0

Topological Properties
Globularity: 0.0852285	Sterimol/B1: 2.42926	Sterimol/B2: 3.13644	Sterimol/B3: 5.03532
Sterimol/B4: 6.06764	Sterimol/L: 13.6178

Surface and Volume Properties
Accessible surface: 467.333	Positive charged surface: 249.584	Negative charged surface: 217.749	Volume: 237.625
Hydrophobic surface: 324.464	Hydrophilic surface: 142.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01724817
FDA-ZINC00000767