MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00738895

Type: Neutral
Formula: C₁₃H₂₀OS

SMILES:

S(=O)(Cc1ccccc1)CCCCCC

InChI:

InChI=1/C13H20OS/c1-2-3-4-8-11-15(14)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9036 kcal/mol

Physical Properties
Molecular Weight: 224.368 g/mol	logS: -3.69373	SlogP: 3.782	Reactive groups: 0

Topological Properties
Globularity: 0.0404559	Sterimol/B1: 2.23149	Sterimol/B2: 3.57204	Sterimol/B3: 3.76001
Sterimol/B4: 3.87709	Sterimol/L: 17.7459

Surface and Volume Properties
Accessible surface: 501.014	Positive charged surface: 348.977	Negative charged surface: 152.037	Volume: 241.75
Hydrophobic surface: 453.006	Hydrophilic surface: 48.008

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.