MMsINC Database Search


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MMsINC code: MMs01376475

Type: Neutral
Formula: C₁₁H₁₁F₃N₂S

SMILES:

S\1CCCN/C/1=N\c1ccccc1C(F)(F)F

InChI:

InChI=1/C11H11F3N2S/c12-11(13,14)8-4-1-2-5-9(8)16-10-15-6-3-7-17-10/h1-2,4-5H,3,6-7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5334 kcal/mol

Physical Properties
Molecular Weight: 260.283 g/mol	logS: -4.13674	SlogP: 3.7309	Reactive groups: 0

Topological Properties
Globularity: 0.0762277	Sterimol/B1: 2.94597	Sterimol/B2: 2.95633	Sterimol/B3: 3.04931
Sterimol/B4: 5.93281	Sterimol/L: 12.0079

Surface and Volume Properties
Accessible surface: 427.704	Positive charged surface: 214.88	Negative charged surface: 212.824	Volume: 217.25
Hydrophobic surface: 254.641	Hydrophilic surface: 173.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.