MMsINC Database Search


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MMsINC code: MMs01304758

Type: Neutral
Formula: C₁₁H₉F₃N₄O₂S

SMILES:

S(=O)(=O)(Nc1ncc(cn1)C(F)(F)F)c1ccc(N)cc1

InChI:

InChI=1/C11H9F3N4O2S/c12-11(13,14)7-5-16-10(17-6-7)18-21(19,20)9-3-1-8(15)2-4-9/h1-6H,15H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.51918 kcal/mol

Physical Properties
Molecular Weight: 318.279 g/mol	logS: -3.32875	SlogP: 2.1899	Reactive groups: 0

Topological Properties
Globularity: 0.0924731	Sterimol/B1: 2.19739	Sterimol/B2: 4.50925	Sterimol/B3: 4.74132
Sterimol/B4: 5.30472	Sterimol/L: 13.188

Surface and Volume Properties
Accessible surface: 471.053	Positive charged surface: 223.522	Negative charged surface: 247.531	Volume: 236.75
Hydrophobic surface: 190.746	Hydrophilic surface: 280.307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.