MMsINC Database Search


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MMsINC code: MMs02551177

Type: Neutral
Formula: C₈H₈F₂O₂S

SMILES:

S(=O)(=O)(Cc1cc(F)ccc1F)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3601 kcal/mol

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

Topological Properties
Globularity: 0.0818869	Sterimol/B1: 2.95419	Sterimol/B2: 3.16266	Sterimol/B3: 3.79194
Sterimol/B4: 3.91605	Sterimol/L: 11.5645

Surface and Volume Properties
Accessible surface: 357.555	Positive charged surface: 165.953	Negative charged surface: 191.603	Volume: 164.125
Hydrophobic surface: 298.683	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.