MMsINC Database Search


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MMsINC code: MMs02549671

Type: Neutral
Formula: C₇H₆F₃NO₂S

SMILES:

S(=O)(=O)(C)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C7H6F3NO2S/c1-14(12,13)6-3-2-5(4-11-6)7(8,9)10/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4001 kcal/mol

Physical Properties
Molecular Weight: 225.19 g/mol	logS: -1.63524	SlogP: 1.8154	Reactive groups: 0

Topological Properties
Globularity: 0.0992475	Sterimol/B1: 2.0983	Sterimol/B2: 3.44411	Sterimol/B3: 3.78054
Sterimol/B4: 4.20991	Sterimol/L: 11.4021

Surface and Volume Properties
Accessible surface: 364.237	Positive charged surface: 139.941	Negative charged surface: 224.297	Volume: 160.75
Hydrophobic surface: 176.072	Hydrophilic surface: 188.165

Pharmacophoric Properties
Hydrogen bond donors: 0	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.