MMsINC Database Search


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MMsINC code: MMs02555032

Type: Neutral
Formula: C₁₄H₁₈F₃NO₂S

SMILES:

S(=O)(=O)(N1C(CCCC1C)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C14H18F3NO2S/c1-10-5-3-6-11(2)18(10)21(19,20)13-8-4-7-12(9-13)14(15,16)17/h4,7-11H,3,5-6H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0914 kcal/mol

Physical Properties
Molecular Weight: 321.363 g/mol	logS: -3.76356	SlogP: 3.9685	Reactive groups: 0

Topological Properties
Globularity: 0.122078	Sterimol/B1: 2.14977	Sterimol/B2: 2.98533	Sterimol/B3: 4.56005
Sterimol/B4: 6.94915	Sterimol/L: 13.2924

Surface and Volume Properties
Accessible surface: 477.599	Positive charged surface: 230.401	Negative charged surface: 247.199	Volume: 269.375
Hydrophobic surface: 298.109	Hydrophilic surface: 179.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.