MMsINC Database Search


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MMsINC code: MMs02950506

Type: Neutral
Formula: C₁₈H₁₃F₃N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncc(cn1)C(=O)Nc1cc(ccc1)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C18H13F3N4O3S/c19-18(20,21)13-5-4-6-14(9-13)24-16(26)12-10-22-17(23-11-12)25-29(27,28)15-7-2-1-3-8-15/h1-11H,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7873 kcal/mol

Physical Properties
Molecular Weight: 422.387 g/mol	logS: -5.57786	SlogP: 3.86	Reactive groups: 0

Topological Properties
Globularity: 0.0294127	Sterimol/B1: 2.50329	Sterimol/B2: 2.61526	Sterimol/B3: 4.48419
Sterimol/B4: 7.33407	Sterimol/L: 17.7613

Surface and Volume Properties
Accessible surface: 619.089	Positive charged surface: 289.418	Negative charged surface: 329.671	Volume: 335
Hydrophobic surface: 365.658	Hydrophilic surface: 253.431

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.