MMsINC Database Search


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MMsINC code: MMs03563497

Type: Neutral
Formula: C₂₀H₁₆F₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1/C(/O)=N\Cc1ncccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C20H16F3N3O3S/c21-20(22,23)14-6-5-8-16(12-14)30(28,29)26-18-10-2-1-9-17(18)19(27)25-13-15-7-3-4-11-24-15/h1-12,26H,13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.874 kcal/mol

Physical Properties
Molecular Weight: 435.426 g/mol	logS: -4.83012	SlogP: 4.9839	Reactive groups: 0

Topological Properties
Globularity: 0.148211	Sterimol/B1: 2.40781	Sterimol/B2: 4.17509	Sterimol/B3: 4.79915
Sterimol/B4: 8.89014	Sterimol/L: 16.232

Surface and Volume Properties
Accessible surface: 619.331	Positive charged surface: 304.012	Negative charged surface: 315.318	Volume: 357.75
Hydrophobic surface: 408.301	Hydrophilic surface: 211.03

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.