MMsINC Database Search


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MMsINC code: MMs00654387

Type: Neutral
Formula: C₁₃H₁₂FNOS

SMILES:

s1cccc1CNC(=O)Cc1ccccc1F

InChI:

InChI=1/C13H12FNOS/c14-12-6-2-1-4-10(12)8-13(16)15-9-11-5-3-7-17-11/h1-7H,8-9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4452 kcal/mol

Physical Properties
Molecular Weight: 249.309 g/mol	logS: -3.46203	SlogP: 3.01247	Reactive groups: 0

Topological Properties
Globularity: 0.043924	Sterimol/B1: 2.71459	Sterimol/B2: 3.03901	Sterimol/B3: 3.42913
Sterimol/B4: 4.90351	Sterimol/L: 15.8752

Surface and Volume Properties
Accessible surface: 477.931	Positive charged surface: 245.366	Negative charged surface: 232.564	Volume: 229.75
Hydrophobic surface: 431.026	Hydrophilic surface: 46.905

Pharmacophoric Properties
Hydrogen bond donors: 1	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.