MMsINC Database Search


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MMsINC code: MMs02612167

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂S

SMILES:

S(=O)(=O)(C)c1cnc(nc1-c1cc(ccc1)C(F)(F)F)-c1ncccc1

InChI:

InChI=1/C17H12F3N3O2S/c1-26(24,25)14-10-22-16(13-7-2-3-8-21-13)23-15(14)11-5-4-6-12(9-11)17(18,19)20/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.342 kcal/mol

Physical Properties
Molecular Weight: 379.362 g/mol	logS: -5.27648	SlogP: 3.9394	Reactive groups: 0

Topological Properties
Globularity: 0.107362	Sterimol/B1: 2.68665	Sterimol/B2: 3.37998	Sterimol/B3: 5.69179
Sterimol/B4: 6.98183	Sterimol/L: 15.3315

Surface and Volume Properties
Accessible surface: 561.648	Positive charged surface: 283.299	Negative charged surface: 276.403	Volume: 304.375
Hydrophobic surface: 373.953	Hydrophilic surface: 187.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.