MMsINC Database Search


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MMsINC code: MMs02551176

Type: Neutral
Formula: C₈H₈F₂O₂S

SMILES:

S(=O)(=O)(Cc1ccc(F)cc1F)C

InChI:

InChI=1/C8H8F2O2S/c1-13(11,12)5-6-2-3-7(9)4-8(6)10/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4822 kcal/mol

Physical Properties
Molecular Weight: 206.212 g/mol	logS: -2.05957	SlogP: 1.7758	Reactive groups: 0

Topological Properties
Globularity: 0.081439	Sterimol/B1: 2.95558	Sterimol/B2: 3.15186	Sterimol/B3: 3.6132
Sterimol/B4: 3.87517	Sterimol/L: 11.8381

Surface and Volume Properties
Accessible surface: 356.902	Positive charged surface: 165.866	Negative charged surface: 191.037	Volume: 165.125
Hydrophobic surface: 298.03	Hydrophilic surface: 58.872

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.