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MMsINC code: MMs00047782

Type: Neutral
Formula: C₁₂H₉F₂NOS

SMILES:

S(Cc1cc(F)cc(F)c1)c1[n+]([O-])cccc1

InChI:

InChI=1/C12H9F2NOS/c13-10-5-9(6-11(14)7-10)8-17-12-3-1-2-4-15(12)16/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.968 kcal/mol

Physical Properties
Molecular Weight: 253.272 g/mol	logS: -4.15055	SlogP: 3.1569	Reactive groups: 0

Topological Properties
Globularity: 0.0697206	Sterimol/B1: 2.34217	Sterimol/B2: 2.39303	Sterimol/B3: 4.12207
Sterimol/B4: 5.10363	Sterimol/L: 14.4811

Surface and Volume Properties
Accessible surface: 447.973	Positive charged surface: 186.451	Negative charged surface: 261.522	Volume: 214.875
Hydrophobic surface: 378.769	Hydrophilic surface: 69.204

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.