MMsINC Database Search


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MMsINC code: MMs00755360

Type: Neutral
Formula: C₁₆H₂₆OS

SMILES:

SCCCCCCOc1ccccc1C(C)(C)C

InChI:

InChI=1/C16H26OS/c1-16(2,3)14-10-6-7-11-15(14)17-12-8-4-5-9-13-18/h6-7,10-11,18H,4-5,8-9,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7217 kcal/mol

Physical Properties
Molecular Weight: 266.449 g/mol	logS: -4.93693	SlogP: 4.8531	Reactive groups: 1

Topological Properties
Globularity: 0.040105	Sterimol/B1: 2.69739	Sterimol/B2: 3.61738	Sterimol/B3: 3.63089
Sterimol/B4: 7.25855	Sterimol/L: 17.1493

Surface and Volume Properties
Accessible surface: 561.286	Positive charged surface: 375.583	Negative charged surface: 185.703	Volume: 294.75
Hydrophobic surface: 453.209	Hydrophilic surface: 108.077

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.