MMsINC Database Search


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MMsINC code: MMs00755351

Type: Neutral
Formula: C₁₃H₂₀O₂S

SMILES:

SCCCCCCOc1ccccc1OC

InChI:

InChI=1/C13H20O2S/c1-14-12-8-4-5-9-13(12)15-10-6-2-3-7-11-16/h4-5,8-9,16H,2-3,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4154 kcal/mol

Physical Properties
Molecular Weight: 240.367 g/mol	logS: -3.28118	SlogP: 3.5642	Reactive groups: 1

Topological Properties
Globularity: 0.0165641	Sterimol/B1: 2.37704	Sterimol/B2: 2.37724	Sterimol/B3: 2.56215
Sterimol/B4: 7.37178	Sterimol/L: 17.2674

Surface and Volume Properties
Accessible surface: 525.249	Positive charged surface: 379.258	Negative charged surface: 145.991	Volume: 250.875
Hydrophobic surface: 456.677	Hydrophilic surface: 68.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.