MMsINC Database Search


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MMsINC code: MMs02748286

Type: Neutral
Formula: C₁₆H₁₈O₂S

SMILES:

S(=O)(=O)(c1c(C)c(cc(C)c1C)C)c1ccccc1

InChI:

InChI=1/C16H18O2S/c1-11-10-12(2)14(4)16(13(11)3)19(17,18)15-8-6-5-7-9-15/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.241 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -4.61821	SlogP: 3.75308	Reactive groups: 0

Topological Properties
Globularity: 0.167284	Sterimol/B1: 2.5053	Sterimol/B2: 2.76829	Sterimol/B3: 5.0067
Sterimol/B4: 7.17632	Sterimol/L: 12.1029

Surface and Volume Properties
Accessible surface: 472.026	Positive charged surface: 244.084	Negative charged surface: 227.941	Volume: 265.375
Hydrophobic surface: 426.669	Hydrophilic surface: 45.357

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.