MMsINC Database Search


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MMsINC code: MMs02760654

Type: Neutral
Formula: C₁₅H₁₂F₃NO₄S

SMILES:

S(=O)(=O)(CCOC(=O)c1ccccc1)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C15H12F3NO4S/c16-15(17,18)12-6-7-13(19-10-12)24(21,22)9-8-23-14(20)11-4-2-1-3-5-11/h1-7,10H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0656 kcal/mol

Physical Properties
Molecular Weight: 359.324 g/mol	logS: -3.81131	SlogP: 3.0426	Reactive groups: 0

Topological Properties
Globularity: 0.0349946	Sterimol/B1: 3.07546	Sterimol/B2: 3.4891	Sterimol/B3: 3.74708
Sterimol/B4: 6.0526	Sterimol/L: 18.6339

Surface and Volume Properties
Accessible surface: 574.749	Positive charged surface: 257.227	Negative charged surface: 317.522	Volume: 285.875
Hydrophobic surface: 359.746	Hydrophilic surface: 215.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.