MMsINC Database Search


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

MMsINC code: MMs02690231

Type: Ionized
Formula: C₁₂H₉F₃N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1cccnc1Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C12H9F3N3O2S/c13-12(14,15)8-3-1-4-9(7-8)18-11-10(21(16,19)20)5-2-6-17-11/h1-7H,(H2-,16,17,18,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6005 kcal/mol

Physical Properties
Molecular Weight: 316.283 g/mol	logS: -3.36587	SlogP: 3.1271	Reactive groups: 0

Topological Properties
Globularity: 0.0403935	Sterimol/B1: 2.74317	Sterimol/B2: 3.04419	Sterimol/B3: 3.40202
Sterimol/B4: 6.75482	Sterimol/L: 13.5218

Surface and Volume Properties
Accessible surface: 480.66	Positive charged surface: 191.294	Negative charged surface: 289.366	Volume: 243.375
Hydrophobic surface: 273.761	Hydrophilic surface: 206.899

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs02690230
PUBCHEM-ZINC00481463