MMsINC Database Search


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MMsINC code: MMs03451798

Type: Neutral
Formula: C₁₃H₉FN₂O₂S

SMILES:

S(=O)(=O)(c1cccc(N)c1C#N)c1ccccc1F

InChI:

InChI=1/C13H9FN2O2S/c14-10-4-1-2-6-13(10)19(17,18)12-7-3-5-11(16)9(12)8-15/h1-7H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2494 kcal/mol

Physical Properties
Molecular Weight: 276.291 g/mol	logS: -3.71622	SlogP: 2.11238	Reactive groups: 0

Topological Properties
Globularity: 0.182976	Sterimol/B1: 2.70065	Sterimol/B2: 4.37982	Sterimol/B3: 4.39993
Sterimol/B4: 5.63614	Sterimol/L: 11.9804

Surface and Volume Properties
Accessible surface: 435.829	Positive charged surface: 206.977	Negative charged surface: 228.853	Volume: 232
Hydrophobic surface: 284.876	Hydrophilic surface: 150.953

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.