MMsINC Database Search


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

MMsINC code: MMs01159916

Type: Neutral
Formula: C₁₅H₁₈F₃NOS

SMILES:

S1CCN(C(=O)CCCC)C1c1ccccc1C(F)(F)F

InChI:

InChI=1/C15H18F3NOS/c1-2-3-8-13(20)19-9-10-21-14(19)11-6-4-5-7-12(11)15(16,17)18/h4-7,14H,2-3,8-10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8787 kcal/mol

Physical Properties
Molecular Weight: 317.375 g/mol	logS: -4.74259	SlogP: 4.8766	Reactive groups: 0

Topological Properties
Globularity: 0.164616	Sterimol/B1: 3.1468	Sterimol/B2: 3.89466	Sterimol/B3: 4.92812
Sterimol/B4: 7.36357	Sterimol/L: 13.9017

Surface and Volume Properties
Accessible surface: 521.413	Positive charged surface: 303.53	Negative charged surface: 217.883	Volume: 281.375
Hydrophobic surface: 363.947	Hydrophilic surface: 157.466

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

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: no related molecules available.