MMsINC Database Search


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MMsINC code: MMs02559073

Type: Neutral
Formula: C₁₃H₁₇F₂NO₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1c(F)cccc1F

InChI:

InChI=1/C13H17F2NO2S/c1-9-6-10(2)8-16(7-9)19(17,18)13-11(14)4-3-5-12(13)15/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6294 kcal/mol

Physical Properties
Molecular Weight: 289.346 g/mol	logS: -3.04609	SlogP: 2.6314	Reactive groups: 0

Topological Properties
Globularity: 0.301403	Sterimol/B1: 2.54779	Sterimol/B2: 2.79179	Sterimol/B3: 5.63486
Sterimol/B4: 6.11655	Sterimol/L: 11.4644

Surface and Volume Properties
Accessible surface: 441.051	Positive charged surface: 263.466	Negative charged surface: 177.585	Volume: 251.625
Hydrophobic surface: 354.984	Hydrophilic surface: 86.067

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.