MMsINC Database Search


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MMsINC code: MMs03451069

Type: Neutral
Formula: C₁₃H₉FN₂O₂S

SMILES:

S(=O)(=O)(c1cccc(N)c1C#N)c1cc(F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3805 kcal/mol

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

Topological Properties
Globularity: 0.151217	Sterimol/B1: 2.18573	Sterimol/B2: 3.39433	Sterimol/B3: 5.39503
Sterimol/B4: 5.63132	Sterimol/L: 11.9709

Surface and Volume Properties
Accessible surface: 432.602	Positive charged surface: 195.762	Negative charged surface: 236.84	Volume: 228.75
Hydrophobic surface: 286.447	Hydrophilic surface: 146.155

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.