MMsINC Database Search


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MMsINC code: MMs01422936

Type: Neutral
Formula: C₁₆H₁₆FNO₂S

SMILES:

S(=O)(=O)(N(Cc1cc(F)ccc1)C)\C=C\c1ccccc1

InChI:

InChI=1/C16H16FNO2S/c1-18(13-15-8-5-9-16(17)12-15)21(19,20)11-10-14-6-3-2-4-7-14/h2-12H,13H2,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5639 kcal/mol

Physical Properties
Molecular Weight: 305.373 g/mol	logS: -3.57793	SlogP: 3.5246	Reactive groups: 0

Topological Properties
Globularity: 0.0485033	Sterimol/B1: 2.07232	Sterimol/B2: 3.59772	Sterimol/B3: 4.05801
Sterimol/B4: 6.82706	Sterimol/L: 16.7981

Surface and Volume Properties
Accessible surface: 533.905	Positive charged surface: 285.969	Negative charged surface: 247.936	Volume: 283.625
Hydrophobic surface: 479.366	Hydrophilic surface: 54.539

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.