MMsINC Database Search


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MMsINC code: MMs01455801

Type: Neutral
Formula: C₁₇H₁₈FNO₂S

SMILES:

S(CC(=O)NCc1cc(C)c(O)c(c1)C)c1ccccc1F

InChI:

InChI=1/C17H18FNO2S/c1-11-7-13(8-12(2)17(11)21)9-19-16(20)10-22-15-6-4-3-5-14(15)18/h3-8,21H,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9333 kcal/mol

Physical Properties
Molecular Weight: 319.4 g/mol	logS: -4.60072	SlogP: 3.82304	Reactive groups: 0

Topological Properties
Globularity: 0.0777482	Sterimol/B1: 2.24369	Sterimol/B2: 3.76874	Sterimol/B3: 5.06706
Sterimol/B4: 7.26173	Sterimol/L: 18.0598

Surface and Volume Properties
Accessible surface: 587.735	Positive charged surface: 340.64	Negative charged surface: 247.095	Volume: 302.875
Hydrophobic surface: 465.946	Hydrophilic surface: 121.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.