MMsINC Database Search


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

MMsINC code: MMs02133212

Type: Neutral
Formula: C₁₀H₆F₃NS

SMILES:

s1cccc1-c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C10H6F3NS/c11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9195 kcal/mol

Physical Properties
Molecular Weight: 229.225 g/mol	logS: -3.20102	SlogP: 4.1404	Reactive groups: 0

Topological Properties
Globularity: 0.0130016	Sterimol/B1: 2.18458	Sterimol/B2: 2.81394	Sterimol/B3: 3.01621
Sterimol/B4: 4.42613	Sterimol/L: 12.6823

Surface and Volume Properties
Accessible surface: 389.717	Positive charged surface: 141.216	Negative charged surface: 248.501	Volume: 181.625
Hydrophobic surface: 271.033	Hydrophilic surface: 118.684

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.