MMsINC Database Search


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MMsINC code: MMs02550229

Type: Neutral
Formula: C₁₅H₁₂F₂OS

SMILES:

S(CC)c1ccc(cc1)C(=O)c1cc(F)c(F)cc1

InChI:

InChI=1/C15H12F2OS/c1-2-19-12-6-3-10(4-7-12)15(18)11-5-8-13(16)14(17)9-11/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1456 kcal/mol

Physical Properties
Molecular Weight: 278.322 g/mol	logS: -5.39626	SlogP: 4.3078	Reactive groups: 0

Topological Properties
Globularity: 0.023575	Sterimol/B1: 2.49025	Sterimol/B2: 3.24096	Sterimol/B3: 3.89318
Sterimol/B4: 4.79627	Sterimol/L: 16.1327

Surface and Volume Properties
Accessible surface: 488.417	Positive charged surface: 238.758	Negative charged surface: 249.659	Volume: 248.375
Hydrophobic surface: 398.324	Hydrophilic surface: 90.093

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.