MMsINC Database Search


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MMsINC code: MMs02100852

Type: Neutral
Formula: C₁₅H₁₀F₂N₂OS

SMILES:

S(C)c1nc(Oc2ccc(F)cc2F)c2c(n1)cccc2

InChI:

InChI=1/C15H10F2N2OS/c1-21-15-18-12-5-3-2-4-10(12)14(19-15)20-13-7-6-9(16)8-11(13)17/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7931 kcal/mol

Physical Properties
Molecular Weight: 304.32 g/mol	logS: -6.44149	SlogP: 4.4222	Reactive groups: 0

Topological Properties
Globularity: 0.0852342	Sterimol/B1: 2.75946	Sterimol/B2: 3.50122	Sterimol/B3: 4.03962
Sterimol/B4: 6.97448	Sterimol/L: 14.4338

Surface and Volume Properties
Accessible surface: 488.058	Positive charged surface: 225.688	Negative charged surface: 257.236	Volume: 259.875
Hydrophobic surface: 408.523	Hydrophilic surface: 79.535

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.