MMsINC Database Search


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MMsINC code: MMs00813730

Type: Neutral
Formula: C₁₃H₂₀O₂S

SMILES:

SCCCCCCOc1ccc(OC)cc1

InChI:

InChI=1/C13H20O2S/c1-14-12-6-8-13(9-7-12)15-10-4-2-3-5-11-16/h6-9,16H,2-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5418 kcal/mol

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

Topological Properties
Globularity: 0.0147596	Sterimol/B1: 2.18924	Sterimol/B2: 2.37445	Sterimol/B3: 2.37857
Sterimol/B4: 6.00137	Sterimol/L: 19.0994

Surface and Volume Properties
Accessible surface: 523.65	Positive charged surface: 375.901	Negative charged surface: 147.75	Volume: 252.25
Hydrophobic surface: 451.852	Hydrophilic surface: 71.798

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.