MMsINC Database Search


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MMsINC code: MMs00550629

Type: Neutral
Formula: C₁₃H₉FOS

SMILES:

s1cccc1\C=C\C(=O)c1ccc(F)cc1

InChI:

InChI=1/C13H9FOS/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7086 kcal/mol

Physical Properties
Molecular Weight: 232.278 g/mol	logS: -4.06516	SlogP: 3.7833	Reactive groups: 1

Topological Properties
Globularity: 3.80801e-07	Sterimol/B1: 2.18459	Sterimol/B2: 2.18541	Sterimol/B3: 3.95208
Sterimol/B4: 4.29148	Sterimol/L: 14.8336

Surface and Volume Properties
Accessible surface: 434.894	Positive charged surface: 175.622	Negative charged surface: 259.272	Volume: 212.5
Hydrophobic surface: 399.785	Hydrophilic surface: 35.109

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.