MMsINC Database Search


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

MMsINC code: MMs03717332

Type: Neutral
Formula: C₁₄H₁₀F₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2[nH]ncc2cc1)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C14H10F3N3O2S/c15-14(16,17)10-2-5-12(6-3-10)23(21,22)20-11-4-1-9-8-18-19-13(9)7-11/h1-8,20H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4779 kcal/mol

Physical Properties
Molecular Weight: 341.313 g/mol	logS: -4.38599	SlogP: 3.694	Reactive groups: 0

Topological Properties
Globularity: 0.187437	Sterimol/B1: 3.1479	Sterimol/B2: 4.64751	Sterimol/B3: 4.86503
Sterimol/B4: 5.42693	Sterimol/L: 13.1714

Surface and Volume Properties
Accessible surface: 499.004	Positive charged surface: 217.138	Negative charged surface: 277.046	Volume: 263.125
Hydrophobic surface: 255.796	Hydrophilic surface: 243.208

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.