MMsINC Database Search


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MMsINC code: MMs02807922

Type: Neutral
Formula: C₉H₁₂FNO₂S

SMILES:

S(=O)(=O)(NCCc1ccc(F)cc1)C

InChI:

InChI=1/C9H12FNO2S/c1-14(12,13)11-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.60569 kcal/mol

Physical Properties
Molecular Weight: 217.264 g/mol	logS: -1.52335	SlogP: 0.91737	Reactive groups: 0

Topological Properties
Globularity: 0.109578	Sterimol/B1: 2.32762	Sterimol/B2: 2.67785	Sterimol/B3: 4.33883
Sterimol/B4: 4.74485	Sterimol/L: 13.1084

Surface and Volume Properties
Accessible surface: 413.762	Positive charged surface: 215.081	Negative charged surface: 198.68	Volume: 189.5
Hydrophobic surface: 318.924	Hydrophilic surface: 94.838

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.