MMsINC Database Search


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MMsINC code: MMs02139095

Type: Neutral
Formula: C₁₃H₁₅F₃N₂S

SMILES:

S(\C(=N\c1ccccc1C(F)(F)F)\N1CCCC1)C

InChI:

InChI=1/C13H15F3N2S/c1-19-12(18-8-4-5-9-18)17-11-7-3-2-6-10(11)13(14,15)16/h2-3,6-7H,4-5,8-9H2,1H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2313 kcal/mol

Physical Properties
Molecular Weight: 288.337 g/mol	logS: -4.23252	SlogP: 4.4632	Reactive groups: 0

Topological Properties
Globularity: 0.120632	Sterimol/B1: 2.15881	Sterimol/B2: 2.37784	Sterimol/B3: 4.87515
Sterimol/B4: 6.86017	Sterimol/L: 13.394

Surface and Volume Properties
Accessible surface: 471.012	Positive charged surface: 255.459	Negative charged surface: 215.553	Volume: 249.875
Hydrophobic surface: 345.761	Hydrophilic surface: 125.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.