MMsINC Database Search


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MMsINC code: MMs00755356

Type: Neutral
Formula: C₁₆H₂₆OS

SMILES:

SCCCCCCOc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H26OS/c1-16(2,3)14-8-10-15(11-9-14)17-12-6-4-5-7-13-18/h8-11,18H,4-7,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4299 kcal/mol

Physical Properties
Molecular Weight: 266.449 g/mol	logS: -5.25038	SlogP: 4.8531	Reactive groups: 1

Topological Properties
Globularity: 0.0269193	Sterimol/B1: 2.37505	Sterimol/B2: 4.04294	Sterimol/B3: 4.16475
Sterimol/B4: 4.87418	Sterimol/L: 19.623

Surface and Volume Properties
Accessible surface: 577.43	Positive charged surface: 394.51	Negative charged surface: 182.919	Volume: 293.625
Hydrophobic surface: 462.367	Hydrophilic surface: 115.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.