MMsINC Database Search


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MMsINC code: MMs00115624

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O₂S

SMILES:

S(CC(OCC)=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C15H13F3N2O2S/c1-2-22-13(21)9-23-14-19-11(10-6-4-3-5-7-10)8-12(20-14)15(16,17)18/h3-8H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.419 kcal/mol

Physical Properties
Molecular Weight: 342.341 g/mol	logS: -6.25091	SlogP: 4.1291	Reactive groups: 1

Topological Properties
Globularity: 0.00934001	Sterimol/B1: 2.37528	Sterimol/B2: 2.81413	Sterimol/B3: 4.78617
Sterimol/B4: 5.68674	Sterimol/L: 18.759

Surface and Volume Properties
Accessible surface: 576.497	Positive charged surface: 277.049	Negative charged surface: 293.587	Volume: 286.25
Hydrophobic surface: 345.544	Hydrophilic surface: 230.953

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.