MMsINC Database Search


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MMsINC code: MMs01348729

Type: Neutral
Formula: C₁₂H₁₆F₃NO₂S

SMILES:

S(=O)(=O)(NCCC(C)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C12H16F3NO2S/c1-9(2)6-7-16-19(17,18)11-5-3-4-10(8-11)12(13,14)15/h3-5,8-9,16H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8531 kcal/mol

Physical Properties
Molecular Weight: 295.325 g/mol	logS: -3.83883	SlogP: 3.3413	Reactive groups: 0

Topological Properties
Globularity: 0.117082	Sterimol/B1: 3.63681	Sterimol/B2: 4.05965	Sterimol/B3: 4.335
Sterimol/B4: 5.84897	Sterimol/L: 12.9474

Surface and Volume Properties
Accessible surface: 490.677	Positive charged surface: 230.558	Negative charged surface: 260.119	Volume: 249.875
Hydrophobic surface: 269.014	Hydrophilic surface: 221.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.