MMsINC Database Search


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

MMsINC code: MMs02357965

Type: Neutral
Formula: C₁₂H₁₈OS

SMILES:

S(CC(O)c1ccccc1)CCCC

InChI:

InChI=1/C12H18OS/c1-2-3-9-14-10-12(13)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2183 kcal/mol

Physical Properties
Molecular Weight: 210.341 g/mol	logS: -3.19198	SlogP: 3.3488	Reactive groups: 0

Topological Properties
Globularity: 0.0523922	Sterimol/B1: 2.84283	Sterimol/B2: 3.59137	Sterimol/B3: 3.72709
Sterimol/B4: 3.72956	Sterimol/L: 16.1719

Surface and Volume Properties
Accessible surface: 466.87	Positive charged surface: 304.66	Negative charged surface: 162.21	Volume: 225
Hydrophobic surface: 376.999	Hydrophilic surface: 89.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.