MMsINC Database Search


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MMsINC code: MMs01527304

Type: Neutral
Formula: C₁₃H₁₂F₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(N)c(N)cc1

InChI:

InChI=1/C13H12F3N3O2S/c14-13(15,16)8-2-1-3-9(6-8)19-22(20,21)10-4-5-11(17)12(18)7-10/h1-7,19H,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8242 kcal/mol

Physical Properties
Molecular Weight: 331.318 g/mol	logS: -3.54503	SlogP: 2.9821	Reactive groups: 0

Topological Properties
Globularity: 0.248443	Sterimol/B1: 2.63553	Sterimol/B2: 4.72512	Sterimol/B3: 5.01156
Sterimol/B4: 5.21592	Sterimol/L: 11.7912

Surface and Volume Properties
Accessible surface: 501.494	Positive charged surface: 237.048	Negative charged surface: 264.446	Volume: 258.375
Hydrophobic surface: 209.391	Hydrophilic surface: 292.103

Pharmacophoric Properties
Hydrogen bond donors: 3	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.