MMsINC Database Search


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MMsINC code: MMs01442256

Type: Neutral
Formula: C₁₂H₁₀F₂N₂O₂S

SMILES:

s1c(cnc1NC(=O)c1ccc(OC(F)F)cc1)C

InChI:

InChI=1/C12H10F2N2O2S/c1-7-6-15-12(19-7)16-10(17)8-2-4-9(5-3-8)18-11(13)14/h2-6,11H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6698 kcal/mol

Physical Properties
Molecular Weight: 284.286 g/mol	logS: -3.27388	SlogP: 3.72512	Reactive groups: 0

Topological Properties
Globularity: 0.00805684	Sterimol/B1: 2.63789	Sterimol/B2: 2.63843	Sterimol/B3: 2.9231
Sterimol/B4: 5.05035	Sterimol/L: 16.8238

Surface and Volume Properties
Accessible surface: 479.898	Positive charged surface: 251.367	Negative charged surface: 228.531	Volume: 234.375
Hydrophobic surface: 332.393	Hydrophilic surface: 147.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.