MMsINC Database Search


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

MMsINC code: MMs02141419

Type: Neutral
Formula: C₁₃H₁₀F₃NS

SMILES:

S(Cc1ccccc1)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C13H10F3NS/c14-13(15,16)11-6-7-12(17-8-11)18-9-10-4-2-1-3-5-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.438 kcal/mol

Physical Properties
Molecular Weight: 269.29 g/mol	logS: -4.28385	SlogP: 4.9706	Reactive groups: 0

Topological Properties
Globularity: 0.0644705	Sterimol/B1: 3.61685	Sterimol/B2: 3.62143	Sterimol/B3: 3.68869
Sterimol/B4: 4.03365	Sterimol/L: 15.6717

Surface and Volume Properties
Accessible surface: 474.671	Positive charged surface: 216.97	Negative charged surface: 257.701	Volume: 229.5
Hydrophobic surface: 324.7	Hydrophilic surface: 149.971

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.