MMsINC Database Search


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MMsINC code: MMs00056321

Type: Neutral
Formula: C₁₂H₉FOS

SMILES:

s1c(ccc1C(=O)C)-c1ccc(F)cc1

InChI:

InChI=1/C12H9FOS/c1-8(14)11-6-7-12(15-11)9-2-4-10(13)5-3-9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7787 kcal/mol

Physical Properties
Molecular Weight: 220.267 g/mol	logS: -4.19398	SlogP: 3.7568	Reactive groups: 0

Topological Properties
Globularity: 0.00609828	Sterimol/B1: 2.37492	Sterimol/B2: 2.37519	Sterimol/B3: 2.90947
Sterimol/B4: 5.25296	Sterimol/L: 13.9966

Surface and Volume Properties
Accessible surface: 411.582	Positive charged surface: 180.978	Negative charged surface: 230.605	Volume: 203.5
Hydrophobic surface: 370.983	Hydrophilic surface: 40.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.