MMsINC Database Search


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MMsINC code: MMs02237856

Type: Neutral
Formula: C₁₂H₁₀O₂S

SMILES:

s1cccc1CC(=O)c1ccc(O)cc1

InChI:

InChI=1/C12H10O2S/c13-10-5-3-9(4-6-10)12(14)8-11-2-1-7-15-11/h1-7,13H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4282 kcal/mol

Physical Properties
Molecular Weight: 218.276 g/mol	logS: -2.96388	SlogP: 2.87907	Reactive groups: 0

Topological Properties
Globularity: 0.0453414	Sterimol/B1: 2.81588	Sterimol/B2: 3.67822	Sterimol/B3: 3.80091
Sterimol/B4: 4.4068	Sterimol/L: 14.4352

Surface and Volume Properties
Accessible surface: 421.567	Positive charged surface: 212.045	Negative charged surface: 209.522	Volume: 203.625
Hydrophobic surface: 341.924	Hydrophilic surface: 79.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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.