MMsINC Database Search


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MMsINC code: MMs03213044

Type: Neutral
Formula: C₁₃H₁₂F₂N₂O₂S

SMILES:

S(=O)(=O)(N(Cc1cccnc1)c1ccc(F)cc1F)C

InChI:

InChI=1/C13H12F2N2O2S/c1-20(18,19)17(9-10-3-2-6-16-8-10)13-5-4-11(14)7-12(13)15/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4644 kcal/mol

Physical Properties
Molecular Weight: 298.313 g/mol	logS: -2.39816	SlogP: 2.5924	Reactive groups: 0

Topological Properties
Globularity: 0.137867	Sterimol/B1: 2.22943	Sterimol/B2: 3.67557	Sterimol/B3: 3.77301
Sterimol/B4: 8.45799	Sterimol/L: 12.2189

Surface and Volume Properties
Accessible surface: 456.418	Positive charged surface: 253.842	Negative charged surface: 202.576	Volume: 248
Hydrophobic surface: 383.384	Hydrophilic surface: 73.034

Pharmacophoric Properties
Hydrogen bond donors: 0	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.