MMsINC Database Search


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MMsINC code: MMs03149230

Type: Neutral
Formula: C₁₆H₁₈FNO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1C(CC)C)c1ccc(F)cc1

InChI:

InChI=1/C16H18FNO2S/c1-3-12(2)15-6-4-5-7-16(15)18-21(19,20)14-10-8-13(17)9-11-14/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)=51.5887 kcal/mol

Physical Properties
Molecular Weight: 307.389 g/mol	logS: -5.04783	SlogP: 4.14	Reactive groups: 0

Topological Properties
Globularity: 0.281341	Sterimol/B1: 2.1589	Sterimol/B2: 3.44847	Sterimol/B3: 5.5893
Sterimol/B4: 8.28748	Sterimol/L: 11.5179

Surface and Volume Properties
Accessible surface: 507.428	Positive charged surface: 267.773	Negative charged surface: 239.656	Volume: 282.125
Hydrophobic surface: 393.261	Hydrophilic surface: 114.167

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.