MMsINC Database Search


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MMsINC code: MMs02760589

Type: Neutral
Formula: C₁₉H₁₃F₅N₂O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1OCc1cc(F)cc(F)c1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C19H13F5N2O3S/c20-13-8-12(9-14(21)10-13)11-29-16-5-3-7-25-18(16)26-30(27,28)17-6-2-1-4-15(17)19(22,23)24/h1-10H,11H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9354 kcal/mol

Physical Properties
Molecular Weight: 444.38 g/mol	logS: -5.56463	SlogP: 5.3363	Reactive groups: 0

Topological Properties
Globularity: 0.104203	Sterimol/B1: 2.4629	Sterimol/B2: 3.99694	Sterimol/B3: 5.7395
Sterimol/B4: 6.89974	Sterimol/L: 16.0734

Surface and Volume Properties
Accessible surface: 616.494	Positive charged surface: 278.902	Negative charged surface: 337.592	Volume: 339.875
Hydrophobic surface: 470.463	Hydrophilic surface: 146.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.