MMsINC Database Search


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MMsINC code: MMs03943002

Type: Neutral
Formula: C₁₆H₁₈FNO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc(OCC)c(F)cc1

InChI:

InChI=1/C16H18FNO3S/c1-2-21-16-12-14(8-9-15(16)17)22(19,20)18-11-10-13-6-4-3-5-7-13/h3-9,12,18H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4669 kcal/mol

Physical Properties
Molecular Weight: 323.388 g/mol	logS: -3.7248	SlogP: 2.74537	Reactive groups: 0

Topological Properties
Globularity: 0.127287	Sterimol/B1: 2.17842	Sterimol/B2: 3.93374	Sterimol/B3: 5.38843
Sterimol/B4: 6.1853	Sterimol/L: 16.6241

Surface and Volume Properties
Accessible surface: 573.312	Positive charged surface: 323.367	Negative charged surface: 249.946	Volume: 294.375
Hydrophobic surface: 460.223	Hydrophilic surface: 113.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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.