MMsINC Database Search


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MMsINC code: MMs00733577

Type: Neutral
Formula: C₁₆H₂₆O₂S

SMILES:

S(C(C)C)CCCCCCOc1cc(OC)ccc1

InChI:

InChI=1/C16H26O2S/c1-14(2)19-12-7-5-4-6-11-18-16-10-8-9-15(13-16)17-3/h8-10,13-14H,4-7,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7471 kcal/mol

Physical Properties
Molecular Weight: 282.448 g/mol	logS: -3.93902	SlogP: 4.776	Reactive groups: 0

Topological Properties
Globularity: 0.0141547	Sterimol/B1: 2.41919	Sterimol/B2: 3.38537	Sterimol/B3: 3.59303
Sterimol/B4: 4.40465	Sterimol/L: 22.1136

Surface and Volume Properties
Accessible surface: 608.558	Positive charged surface: 448.247	Negative charged surface: 160.311	Volume: 304.875
Hydrophobic surface: 524.397	Hydrophilic surface: 84.161

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.