MMsINC Database Search


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MMsINC code: MMs03109958

Type: Neutral
Formula: C₁₆H₁₂F₃N₃S

SMILES:

s1cccc1CNc1ncncc1-c1ccccc1C(F)(F)F

InChI:

InChI=1/C16H12F3N3S/c17-16(18,19)14-6-2-1-5-12(14)13-9-20-10-22-15(13)21-8-11-4-3-7-23-11/h1-7,9-10H,8H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6705 kcal/mol

Physical Properties
Molecular Weight: 335.353 g/mol	logS: -5.45296	SlogP: 5.4139	Reactive groups: 0

Topological Properties
Globularity: 0.211012	Sterimol/B1: 2.38506	Sterimol/B2: 3.25391	Sterimol/B3: 6.08982
Sterimol/B4: 8.79176	Sterimol/L: 12.5218

Surface and Volume Properties
Accessible surface: 529.341	Positive charged surface: 267.933	Negative charged surface: 260.871	Volume: 284.375
Hydrophobic surface: 386.393	Hydrophilic surface: 142.948

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.