MMsINC Database Search


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MMsINC code: MMs02551166

Type: Neutral
Formula: C₈H₉FO₂S

SMILES:

S(=O)(=O)(Cc1cc(F)ccc1)C

InChI:

InChI=1/C8H9FO2S/c1-12(10,11)6-7-3-2-4-8(9)5-7/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9859 kcal/mol

Physical Properties
Molecular Weight: 188.222 g/mol	logS: -1.76459	SlogP: 1.6367	Reactive groups: 0

Topological Properties
Globularity: 0.081726	Sterimol/B1: 2.94488	Sterimol/B2: 3.15029	Sterimol/B3: 3.68291
Sterimol/B4: 3.79801	Sterimol/L: 11.5627

Surface and Volume Properties
Accessible surface: 356.243	Positive charged surface: 175.365	Negative charged surface: 180.878	Volume: 161.625
Hydrophobic surface: 295.713	Hydrophilic surface: 60.53

Pharmacophoric Properties
Hydrogen bond donors: 0	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.