MMsINC Database Search


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MMsINC code: MMs03166463

Type: Neutral
Formula: C₁₃H₉F₃N₂O₄S

SMILES:

S(=O)(=O)(C(F)(F)F)c1ccc(Nc2ccccc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H9F3N2O4S/c14-13(15,16)23(21,22)12-7-6-10(8-11(12)18(19)20)17-9-4-2-1-3-5-9/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.245 kcal/mol

Physical Properties
Molecular Weight: 346.285 g/mol	logS: -5.07507	SlogP: 4.0518	Reactive groups: 0

Topological Properties
Globularity: 0.0716593	Sterimol/B1: 3.11249	Sterimol/B2: 3.36055	Sterimol/B3: 3.44695
Sterimol/B4: 5.79813	Sterimol/L: 14.5676

Surface and Volume Properties
Accessible surface: 488.928	Positive charged surface: 173.412	Negative charged surface: 315.517	Volume: 252.375
Hydrophobic surface: 270.084	Hydrophilic surface: 218.844

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.