MMsINC Database Search


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MMsINC code: MMs00755342

Type: Neutral
Formula: C₁₃H₂₀OS

SMILES:

SCCCCCCOc1cc(ccc1)C

InChI:

InChI=1/C13H20OS/c1-12-7-6-8-13(11-12)14-9-4-2-3-5-10-15/h6-8,11,15H,2-5,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3681 kcal/mol

Physical Properties
Molecular Weight: 224.368 g/mol	logS: -3.70472	SlogP: 3.86402	Reactive groups: 1

Topological Properties
Globularity: 0.0159363	Sterimol/B1: 2.3785	Sterimol/B2: 2.42279	Sterimol/B3: 2.51235
Sterimol/B4: 5.59824	Sterimol/L: 18.3361

Surface and Volume Properties
Accessible surface: 519.715	Positive charged surface: 345.375	Negative charged surface: 174.34	Volume: 243.5
Hydrophobic surface: 456.501	Hydrophilic surface: 63.214

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.