MMsINC Database Search


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

MMsINC code: MMs01299973

Type: Neutral
Formula: C₁₂H₁₅F₃N₂S

SMILES:

S=C(Nc1cc(ccc1)C(F)(F)F)NC(C)(C)C

InChI:

InChI=1/C12H15F3N2S/c1-11(2,3)17-10(18)16-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.396 kcal/mol

Physical Properties
Molecular Weight: 276.326 g/mol	logS: -4.68301	SlogP: 4.1018	Reactive groups: 0

Topological Properties
Globularity: 0.0668501	Sterimol/B1: 1.969	Sterimol/B2: 3.34633	Sterimol/B3: 4.57588
Sterimol/B4: 4.63276	Sterimol/L: 14.5616

Surface and Volume Properties
Accessible surface: 470.385	Positive charged surface: 232.56	Negative charged surface: 237.826	Volume: 240
Hydrophobic surface: 247.407	Hydrophilic surface: 222.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.