MMsINC Database Search


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MMsINC code: MMs00104843

Type: Neutral
Formula: C₁₆H₁₈FNO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C(C)C)c1ccc(F)cc1

InChI:

InChI=1/C16H18FNO2S/c1-13(2)18(12-14-6-4-3-5-7-14)21(19,20)16-10-8-15(17)9-11-16/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8712 kcal/mol

Physical Properties
Molecular Weight: 307.389 g/mol	logS: -4.01574	SlogP: 3.6914	Reactive groups: 0

Topological Properties
Globularity: 0.107254	Sterimol/B1: 2.96112	Sterimol/B2: 3.49584	Sterimol/B3: 4.03689
Sterimol/B4: 6.61779	Sterimol/L: 15.0823

Surface and Volume Properties
Accessible surface: 497.357	Positive charged surface: 261.467	Negative charged surface: 235.889	Volume: 284.625
Hydrophobic surface: 415.748	Hydrophilic surface: 81.609

Pharmacophoric Properties
Hydrogen bond donors: 0	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.