MMsINC Database Search


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MMsINC code: MMs02152540

Type: Neutral
Formula: C₁₅H₉F₅N₂O₅S

SMILES:

S(=O)(=O)(CC(=O)Nc1ccc(F)cc1F)c1ccc(cc1[N+](=O)[O-])C(F)(F)F

InChI:

InChI=1/C15H9F5N2O5S/c16-9-2-3-11(10(17)6-9)21-14(23)7-28(26,27)13-4-1-8(15(18,19)20)5-12(13)22(24)25/h1-6H,7H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.266 kcal/mol

Physical Properties
Molecular Weight: 424.302 g/mol	logS: -5.95874	SlogP: 3.6157	Reactive groups: 0

Topological Properties
Globularity: 0.0374385	Sterimol/B1: 2.62308	Sterimol/B2: 2.81974	Sterimol/B3: 4.50839
Sterimol/B4: 5.92639	Sterimol/L: 18.1729

Surface and Volume Properties
Accessible surface: 571.95	Positive charged surface: 190.624	Negative charged surface: 381.326	Volume: 294.25
Hydrophobic surface: 324.155	Hydrophilic surface: 247.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.