MMsINC Database Search


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MMsINC code: MMs00733418

Type: Neutral
Formula: C₁₆H₂₆OS

SMILES:

S(C(C)C)CCCOc1ccccc1C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9678 kcal/mol

Physical Properties
Molecular Weight: 266.449 g/mol	logS: -4.98946	SlogP: 4.8946	Reactive groups: 0

Topological Properties
Globularity: 0.0466482	Sterimol/B1: 2.76071	Sterimol/B2: 4.47789	Sterimol/B3: 4.86809
Sterimol/B4: 5.14857	Sterimol/L: 16.196

Surface and Volume Properties
Accessible surface: 551.431	Positive charged surface: 367.155	Negative charged surface: 184.276	Volume: 293
Hydrophobic surface: 428.551	Hydrophilic surface: 122.88

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.