MMsINC Database Search


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

MMsINC code: MMs01730644

Type: Neutral
Formula: C₁₁H₁₀F₃NO₂S

SMILES:

S1CC(NC1c1ccccc1C(F)(F)F)C(O)=O

InChI:

InChI=1/C11H10F3NO2S/c12-11(13,14)7-4-2-1-3-6(7)9-15-8(5-18-9)10(16)17/h1-4,8-9,15H,5H2,(H,16,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7883 kcal/mol

Physical Properties
Molecular Weight: 277.266 g/mol	logS: -3.19922	SlogP: 2.9006	Reactive groups: 0

Topological Properties
Globularity: 0.0921815	Sterimol/B1: 2.55027	Sterimol/B2: 3.61017	Sterimol/B3: 3.76954
Sterimol/B4: 6.34325	Sterimol/L: 13.0615

Surface and Volume Properties
Accessible surface: 426.94	Positive charged surface: 200.666	Negative charged surface: 226.274	Volume: 216
Hydrophobic surface: 209.232	Hydrophilic surface: 217.708

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01730645
IBS-ZINC00138432