MMsINC Database Search


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MMsINC code: MMs00755344

Type: Neutral
Formula: C₁₁H₁₆OS

SMILES:

SCCCCCOc1ccccc1

InChI:

InChI=1/C11H16OS/c13-10-6-2-5-9-12-11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7499 kcal/mol

Physical Properties
Molecular Weight: 196.314 g/mol	logS: -3.02903	SlogP: 3.1655	Reactive groups: 1

Topological Properties
Globularity: 0.018948	Sterimol/B1: 2.3742	Sterimol/B2: 2.37663	Sterimol/B3: 3.40596
Sterimol/B4: 4.44563	Sterimol/L: 16.1565

Surface and Volume Properties
Accessible surface: 453.892	Positive charged surface: 287.255	Negative charged surface: 166.637	Volume: 209.625
Hydrophobic surface: 392.105	Hydrophilic surface: 61.787

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.