MMsINC Database Search


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MMsINC code: MMs02632806

Type: Neutral
Formula: C₁₆H₁₈FNO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(CC)C)c1ccc(F)cc1

InChI:

InChI=1/C16H18FNO2S/c1-3-12(2)13-4-8-15(9-5-13)18-21(19,20)16-10-6-14(17)7-11-16/h4-12,18H,3H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3028 kcal/mol

Physical Properties
Molecular Weight: 307.389 g/mol	logS: -5.36128	SlogP: 4.14	Reactive groups: 0

Topological Properties
Globularity: 0.108178	Sterimol/B1: 3.94882	Sterimol/B2: 4.0789	Sterimol/B3: 4.6842
Sterimol/B4: 4.88132	Sterimol/L: 14.8196

Surface and Volume Properties
Accessible surface: 529.214	Positive charged surface: 292.453	Negative charged surface: 236.761	Volume: 284.5
Hydrophobic surface: 407.18	Hydrophilic surface: 122.034

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.