MMsINC Database Search


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

MMsINC code: MMs00579284

Type: Neutral
Formula: C₁₀H₁₄OS

SMILES:

s1cccc1C1CCCCC1O

InChI:

InChI=1/C10H14OS/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h3,6-9,11H,1-2,4-5H2/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2796 kcal/mol

Physical Properties
Molecular Weight: 182.287 g/mol	logS: -2.16797	SlogP: 2.7666	Reactive groups: 0

Topological Properties
Globularity: 0.15146	Sterimol/B1: 3.11527	Sterimol/B2: 3.68501	Sterimol/B3: 4.13383
Sterimol/B4: 4.51537	Sterimol/L: 11.4955

Surface and Volume Properties
Accessible surface: 374.646	Positive charged surface: 240.136	Negative charged surface: 134.511	Volume: 180.875
Hydrophobic surface: 333.028	Hydrophilic surface: 41.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.