MMsINC Database Search


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

MMsINC code: MMs01080771

Type: Neutral
Formula: C₁₅H₁₂F₃NO₄S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(O)(C(OC)=O)C(F)(F)F

InChI:

InChI=1/C15H12F3NO4S/c1-23-13(21)14(22,15(16,17)18)9-4-6-10(7-5-9)19-12(20)11-3-2-8-24-11/h2-8,22H,1H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.251 kcal/mol

Physical Properties
Molecular Weight: 359.324 g/mol	logS: -4.42372	SlogP: 3.6547	Reactive groups: 1

Topological Properties
Globularity: 0.0706029	Sterimol/B1: 2.44365	Sterimol/B2: 2.49264	Sterimol/B3: 5.33413
Sterimol/B4: 5.95792	Sterimol/L: 17.7361

Surface and Volume Properties
Accessible surface: 548.168	Positive charged surface: 257.488	Negative charged surface: 290.68	Volume: 284
Hydrophobic surface: 369.431	Hydrophilic surface: 178.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.