MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00398064

Type: Neutral
Formula: C₁₃H₁₃F₃NS+

SMILES:

s1cccc1C[NH2+]Cc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C13H12F3NS/c14-13(15,16)11-4-1-3-10(7-11)8-17-9-12-5-2-6-18-12/h1-7,17H,8-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.86 kcal/mol

Physical Properties
Molecular Weight: 272.314 g/mol	logS: -3.73211	SlogP: 3.8748	Reactive groups: 0

Topological Properties
Globularity: 0.114313	Sterimol/B1: 2.78101	Sterimol/B2: 2.98148	Sterimol/B3: 4.67818
Sterimol/B4: 6.10156	Sterimol/L: 13.3378

Surface and Volume Properties
Accessible surface: 486.437	Positive charged surface: 222.284	Negative charged surface: 264.153	Volume: 240.625
Hydrophobic surface: 355.534	Hydrophilic surface: 130.903

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00398065
ASINEX-ZINC04896891