MMsINC Database Search


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MMsINC code: MMs01264561

Type: Neutral
Formula: C₁₂H₁₆F₃NO₂S

SMILES:

S(=O)(=O)(NCCC(C)C)c1ccccc1C(F)(F)F

InChI:

InChI=1/C12H16F3NO2S/c1-9(2)7-8-16-19(17,18)11-6-4-3-5-10(11)12(13,14)15/h3-6,9,16H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1664 kcal/mol

Physical Properties
Molecular Weight: 295.325 g/mol	logS: -3.83883	SlogP: 3.3413	Reactive groups: 0

Topological Properties
Globularity: 0.149294	Sterimol/B1: 3.21693	Sterimol/B2: 3.77002	Sterimol/B3: 4.2519
Sterimol/B4: 5.62441	Sterimol/L: 12.7807

Surface and Volume Properties
Accessible surface: 474.429	Positive charged surface: 242.961	Negative charged surface: 231.468	Volume: 247.75
Hydrophobic surface: 293.771	Hydrophilic surface: 180.658

Pharmacophoric Properties
Hydrogen bond donors: 1	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.