MMsINC Database Search


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MMsINC code: MMs00568326

Type: Neutral
Formula: C₁₆H₁₆FNO₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(OCC)c(F)cc1

InChI:

InChI=1/C16H16FNO3S/c1-2-21-16-11-13(7-8-14(16)17)22(19,20)18-10-9-12-5-3-4-6-15(12)18/h3-8,11H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.958 kcal/mol

Physical Properties
Molecular Weight: 321.372 g/mol	logS: -3.97874	SlogP: 2.97577	Reactive groups: 0

Topological Properties
Globularity: 0.114911	Sterimol/B1: 3.06723	Sterimol/B2: 3.16871	Sterimol/B3: 4.62175
Sterimol/B4: 7.94745	Sterimol/L: 13.2426

Surface and Volume Properties
Accessible surface: 527.242	Positive charged surface: 302.514	Negative charged surface: 224.728	Volume: 284
Hydrophobic surface: 444.331	Hydrophilic surface: 82.911

Pharmacophoric Properties
Hydrogen bond donors: 0	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.