MMsINC Database Search


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MMsINC code: MMs00724896

Type: Neutral
Formula: C₁₆H₂₆OS

SMILES:

S(C(C)C)CCCCCCOc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3017 kcal/mol

Physical Properties
Molecular Weight: 266.449 g/mol	logS: -4.36256	SlogP: 5.07582	Reactive groups: 0

Topological Properties
Globularity: 0.0155831	Sterimol/B1: 2.89161	Sterimol/B2: 2.92248	Sterimol/B3: 3.12592
Sterimol/B4: 4.84905	Sterimol/L: 21.2259

Surface and Volume Properties
Accessible surface: 603.841	Positive charged surface: 416.473	Negative charged surface: 187.368	Volume: 297.125
Hydrophobic surface: 528.605	Hydrophilic surface: 75.236

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.