MMsINC Database Search


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

MMsINC code: MMs02690227

Type: Neutral
Formula: C₁₄H₁₄F₃N₃O₂S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(nc1)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C14H14F3N3O2S/c1-20(2)23(21,22)12-6-7-13(18-9-12)19-11-5-3-4-10(8-11)14(15,16)17/h3-9H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4757 kcal/mol

Physical Properties
Molecular Weight: 345.345 g/mol	logS: -3.02843	SlogP: 3.4058	Reactive groups: 0

Topological Properties
Globularity: 0.0814163	Sterimol/B1: 2.16149	Sterimol/B2: 2.86163	Sterimol/B3: 5.11261
Sterimol/B4: 6.38487	Sterimol/L: 15.0431

Surface and Volume Properties
Accessible surface: 539.942	Positive charged surface: 291.318	Negative charged surface: 248.624	Volume: 282.75
Hydrophobic surface: 353.407	Hydrophilic surface: 186.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.