MMsINC Database Search


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MMsINC code: MMs02165744

Type: Neutral
Formula: C₁₄H₁₂F₂N₂S

SMILES:

S(\C(=N\c1ccccc1F)\Nc1ccccc1F)C

InChI:

InChI=1/C14H12F2N2S/c1-19-14(17-12-8-4-2-6-10(12)15)18-13-9-5-3-7-11(13)16/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.193 kcal/mol

Physical Properties
Molecular Weight: 278.326 g/mol	logS: -5.1434	SlogP: 4.4274	Reactive groups: 0

Topological Properties
Globularity: 0.0861909	Sterimol/B1: 2.48055	Sterimol/B2: 2.83908	Sterimol/B3: 4.42734
Sterimol/B4: 5.48477	Sterimol/L: 14.3296

Surface and Volume Properties
Accessible surface: 465.543	Positive charged surface: 234.143	Negative charged surface: 231.4	Volume: 244
Hydrophobic surface: 408.478	Hydrophilic surface: 57.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.