MMsINC Database Search


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MMsINC code: MMs00822395

Type: Neutral
Formula: C₁₂H₁₅F₃NS+

SMILES:

S1CC[NH+](CC1)Cc1ccccc1C(F)(F)F

InChI:

InChI=1/C12H14F3NS/c13-12(14,15)11-4-2-1-3-10(11)9-16-5-7-17-8-6-16/h1-4H,5-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9472 kcal/mol

Physical Properties
Molecular Weight: 262.319 g/mol	logS: -3.42921	SlogP: 2.415	Reactive groups: 0

Topological Properties
Globularity: 0.198318	Sterimol/B1: 2.39679	Sterimol/B2: 3.17516	Sterimol/B3: 4.06324
Sterimol/B4: 6.01864	Sterimol/L: 12.5452

Surface and Volume Properties
Accessible surface: 431.918	Positive charged surface: 247.463	Negative charged surface: 184.455	Volume: 228.25
Hydrophobic surface: 296.696	Hydrophilic surface: 135.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs00822396
CHEMBRIDGE-ZINC04990111