MMsINC Database Search


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MMsINC code: MMs00115446

Type: Neutral
Formula: C₁₃H₁₈FNO₂S

SMILES:

S(=O)(=O)(NC1CCCCC1C)c1ccc(F)cc1

InChI:

InChI=1/C13H18FNO2S/c1-10-4-2-3-5-13(10)15-18(16,17)12-8-6-11(14)7-9-12/h6-10,13,15H,2-5H2,1H3/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6263 kcal/mol

Physical Properties
Molecular Weight: 271.356 g/mol	logS: -3.19075	SlogP: 2.6827	Reactive groups: 0

Topological Properties
Globularity: 0.173634	Sterimol/B1: 2.508	Sterimol/B2: 3.47822	Sterimol/B3: 4.80336
Sterimol/B4: 6.61287	Sterimol/L: 13.1174

Surface and Volume Properties
Accessible surface: 446.605	Positive charged surface: 259.93	Negative charged surface: 186.675	Volume: 246
Hydrophobic surface: 367.956	Hydrophilic surface: 78.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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.