MMsINC Database Search


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MMsINC code: MMs00518764

Type: Neutral
Formula: C₁₅H₁₀F₃N₃S

SMILES:

s1cc(nc1Nc1cc(ccc1)C(F)(F)F)-c1ncccc1

InChI:

InChI=1/C15H10F3N3S/c16-15(17,18)10-4-3-5-11(8-10)20-14-21-13(9-22-14)12-6-1-2-7-19-12/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6591 kcal/mol

Physical Properties
Molecular Weight: 321.326 g/mol	logS: -4.63896	SlogP: 5.279	Reactive groups: 0

Topological Properties
Globularity: 0.0198936	Sterimol/B1: 2.45099	Sterimol/B2: 2.457	Sterimol/B3: 3.78043
Sterimol/B4: 5.63424	Sterimol/L: 17.396

Surface and Volume Properties
Accessible surface: 526.402	Positive charged surface: 243.597	Negative charged surface: 282.806	Volume: 266.25
Hydrophobic surface: 367.615	Hydrophilic surface: 158.787

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.