MMsINC Database Search


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MMsINC code: MMs00546569

Type: Neutral
Formula: C₁₅H₂₀O₃S

SMILES:

s1cccc1C1OC(=O)C(C)(C)C(=O)C1(CC)CC

InChI:

InChI=1/C15H20O3S/c1-5-15(6-2)11(10-8-7-9-19-10)18-13(17)14(3,4)12(15)16/h7-9,11H,5-6H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1163 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -3.65483	SlogP: 3.8432	Reactive groups: 0

Topological Properties
Globularity: 0.341563	Sterimol/B1: 2.16195	Sterimol/B2: 2.51687	Sterimol/B3: 5.34145
Sterimol/B4: 7.96314	Sterimol/L: 11.3614

Surface and Volume Properties
Accessible surface: 452.29	Positive charged surface: 250.725	Negative charged surface: 201.565	Volume: 266.875
Hydrophobic surface: 321.962	Hydrophilic surface: 130.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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.