MMsINC Database Search


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MMsINC code: MMs02760732

Type: Neutral
Formula: C₁₃H₈F₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C13H8F6N2O2S/c14-12(15,16)8-4-9(13(17,18)19)6-11(5-8)24(22,23)21-10-2-1-3-20-7-10/h1-7,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4585 kcal/mol

Physical Properties
Molecular Weight: 370.273 g/mol	logS: -3.90168	SlogP: 4.543	Reactive groups: 0

Topological Properties
Globularity: 0.261751	Sterimol/B1: 2.54963	Sterimol/B2: 4.80063	Sterimol/B3: 4.82592
Sterimol/B4: 6.42238	Sterimol/L: 12.0247

Surface and Volume Properties
Accessible surface: 497.227	Positive charged surface: 173.29	Negative charged surface: 323.937	Volume: 260.625
Hydrophobic surface: 202.643	Hydrophilic surface: 294.584

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

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Ions/Tautomers related molecules: no related molecules available.