MMsINC Database Search


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MMsINC code: MMs03494802

Type: Neutral
Formula: C₉H₉FO₂S

SMILES:

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

InChI:

InChI=1/C9H9FO2S/c1-13(11,12)7-6-8-2-4-9(10)5-3-8/h2-7H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5373 kcal/mol

Physical Properties
Molecular Weight: 200.233 g/mol	logS: -2.03716	SlogP: 1.841	Reactive groups: 0

Topological Properties
Globularity: 0.0526592	Sterimol/B1: 2.39627	Sterimol/B2: 3.55266	Sterimol/B3: 4.2012
Sterimol/B4: 4.44579	Sterimol/L: 12.8446

Surface and Volume Properties
Accessible surface: 386.071	Positive charged surface: 170.542	Negative charged surface: 215.529	Volume: 173.625
Hydrophobic surface: 315.385	Hydrophilic surface: 70.686

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.