MMsINC Database Search


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MMsINC code: MMs01632005

Type: Neutral
Formula: C₁₂H₉F₂NOS

SMILES:

s1cc(cc1)CC(=O)Nc1cc(F)ccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7771 kcal/mol

Physical Properties
Molecular Weight: 253.272 g/mol	logS: -3.66005	SlogP: 3.20747	Reactive groups: 0

Topological Properties
Globularity: 0.0747718	Sterimol/B1: 3.15199	Sterimol/B2: 3.55931	Sterimol/B3: 3.93129
Sterimol/B4: 4.88155	Sterimol/L: 13.6366

Surface and Volume Properties
Accessible surface: 450.392	Positive charged surface: 206.186	Negative charged surface: 244.206	Volume: 214.25
Hydrophobic surface: 413.788	Hydrophilic surface: 36.604

Pharmacophoric Properties
Hydrogen bond donors: 1	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.