MMsINC Database Search


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MMsINC code: MMs02750316

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O₄S

SMILES:

S(=O)(=O)(NC(OCC)=O)c1cnccc1Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C15H14F3N3O4S/c1-2-25-14(22)21-26(23,24)13-9-19-7-6-12(13)20-11-5-3-4-10(8-11)15(16,17)18/h3-9H,2H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1452 kcal/mol

Physical Properties
Molecular Weight: 389.354 g/mol	logS: -3.63282	SlogP: 3.5903	Reactive groups: 0

Topological Properties
Globularity: 0.108344	Sterimol/B1: 3.09305	Sterimol/B2: 3.43404	Sterimol/B3: 5.19997
Sterimol/B4: 8.43878	Sterimol/L: 15.2919

Surface and Volume Properties
Accessible surface: 577.642	Positive charged surface: 311.214	Negative charged surface: 266.428	Volume: 309.125
Hydrophobic surface: 328.33	Hydrophilic surface: 249.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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.