MMsINC Database Search


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MMsINC code: MMs01373617

Type: Neutral
Formula: C₁₅H₁₀F₂N₂S

SMILES:

s1c(nc(-c2cc(F)c(F)cc2)c1C)-c1ncccc1

InChI:

InChI=1/C15H10F2N2S/c1-9-14(10-5-6-11(16)12(17)8-10)19-15(20-9)13-4-2-3-7-18-13/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6027 kcal/mol

Physical Properties
Molecular Weight: 288.321 g/mol	logS: -4.94936	SlogP: 4.45872	Reactive groups: 0

Topological Properties
Globularity: 0.0217839	Sterimol/B1: 2.30372	Sterimol/B2: 2.33817	Sterimol/B3: 3.10407
Sterimol/B4: 7.4056	Sterimol/L: 15.0366

Surface and Volume Properties
Accessible surface: 489.138	Positive charged surface: 247.263	Negative charged surface: 241.875	Volume: 250.625
Hydrophobic surface: 455.341	Hydrophilic surface: 33.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.