MMsINC Database Search


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MMsINC code: MMs02634063

Type: Neutral
Formula: C₁₄H₁₃F₃N₂S

SMILES:

S(c1nc(nc(C)c1C)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C14H13F3N2S/c1-8-4-6-11(7-5-8)20-12-9(2)10(3)18-13(19-12)14(15,16)17/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6341 kcal/mol

Physical Properties
Molecular Weight: 298.332 g/mol	logS: -5.28041	SlogP: 4.88336	Reactive groups: 0

Topological Properties
Globularity: 0.0812845	Sterimol/B1: 3.539	Sterimol/B2: 3.80538	Sterimol/B3: 4.60208
Sterimol/B4: 5.17855	Sterimol/L: 14.3183

Surface and Volume Properties
Accessible surface: 497.885	Positive charged surface: 250.84	Negative charged surface: 247.045	Volume: 258.5
Hydrophobic surface: 350.437	Hydrophilic surface: 147.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.