MMsINC Database Search


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

MMsINC code: MMs02328991

Type: Neutral
Formula: C₁₀H₁₄OS

SMILES:

s1c(ccc1C(=O)C)C(C)(C)C

InChI:

InChI=1/C10H14OS/c1-7(11)8-5-6-9(12-8)10(2,3)4/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4627 kcal/mol

Physical Properties
Molecular Weight: 182.287 g/mol	logS: -2.42252	SlogP: 3.2482	Reactive groups: 0

Topological Properties
Globularity: 0.112596	Sterimol/B1: 2.73698	Sterimol/B2: 3.62353	Sterimol/B3: 3.62472
Sterimol/B4: 5.11341	Sterimol/L: 11.7562

Surface and Volume Properties
Accessible surface: 387.234	Positive charged surface: 224.472	Negative charged surface: 162.762	Volume: 187.5
Hydrophobic surface: 293.361	Hydrophilic surface: 93.873

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.