MMsINC Database Search


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MMsINC code: MMs02122392

Type: Neutral
Formula: C₆H₅F₂NOS

SMILES:

S(C(F)F)c1[n+]([O-])cccc1

InChI:

InChI=1/C6H5F2NOS/c7-6(8)11-5-3-1-2-4-9(5)10/h1-4,6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6841 kcal/mol

Physical Properties
Molecular Weight: 177.174 g/mol	logS: -1.87656	SlogP: 2.0546	Reactive groups: 0

Topological Properties
Globularity: 0.0372348	Sterimol/B1: 2.43863	Sterimol/B2: 2.56285	Sterimol/B3: 2.85296
Sterimol/B4: 5.95845	Sterimol/L: 10.1045

Surface and Volume Properties
Accessible surface: 317.289	Positive charged surface: 115.242	Negative charged surface: 202.047	Volume: 136.125
Hydrophobic surface: 171.446	Hydrophilic surface: 145.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.