MMsINC Database Search


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MMsINC code: MMs03812139

Type: Neutral
Formula: C₁₂H₁₈FNO₂S

SMILES:

S(=O)(=O)(NC(CCC)C)c1cc(F)ccc1C

InChI:

InChI=1/C12H18FNO2S/c1-4-5-10(3)14-17(15,16)12-8-11(13)7-6-9(12)2/h6-8,10,14H,4-5H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.13305 kcal/mol

Physical Properties
Molecular Weight: 259.345 g/mol	logS: -3.04972	SlogP: 2.60102	Reactive groups: 0

Topological Properties
Globularity: 0.314951	Sterimol/B1: 2.31602	Sterimol/B2: 3.41185	Sterimol/B3: 5.08317
Sterimol/B4: 7.63777	Sterimol/L: 10.581

Surface and Volume Properties
Accessible surface: 443.14	Positive charged surface: 255.216	Negative charged surface: 187.924	Volume: 242.375
Hydrophobic surface: 335.256	Hydrophilic surface: 107.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.