MMsINC Database Search


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

MMsINC code: MMs01443283

Type: Neutral
Formula: C₁₅H₁₈F₃NO₂S

SMILES:

S(=O)(=O)(NCCC=1CCCCC=1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C15H18F3NO2S/c16-15(17,18)13-8-4-5-9-14(13)22(20,21)19-11-10-12-6-2-1-3-7-12/h4-6,8-9,19H,1-3,7,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1703 kcal/mol

Physical Properties
Molecular Weight: 333.374 g/mol	logS: -4.24676	SlogP: 4.1857	Reactive groups: 0

Topological Properties
Globularity: 0.148646	Sterimol/B1: 2.41971	Sterimol/B2: 4.18839	Sterimol/B3: 4.40383
Sterimol/B4: 6.75322	Sterimol/L: 13.4089

Surface and Volume Properties
Accessible surface: 526.605	Positive charged surface: 290.756	Negative charged surface: 235.849	Volume: 282.25
Hydrophobic surface: 375.611	Hydrophilic surface: 150.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.