MMsINC Database Search


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

MMsINC code: MMs02669943

Type: Neutral
Formula: C₁₂H₁₄OS

SMILES:

s1c2c(cc1)C(=O)CC12CCCCC1

InChI:

InChI=1/C12H14OS/c13-10-8-12(5-2-1-3-6-12)11-9(10)4-7-14-11/h4,7H,1-3,5-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0288 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -3.40941	SlogP: 3.5364	Reactive groups: 0

Topological Properties
Globularity: 0.20508	Sterimol/B1: 3.62357	Sterimol/B2: 3.62466	Sterimol/B3: 4.27942
Sterimol/B4: 4.58607	Sterimol/L: 11.6534

Surface and Volume Properties
Accessible surface: 387.843	Positive charged surface: 220.788	Negative charged surface: 167.054	Volume: 198.375
Hydrophobic surface: 339.829	Hydrophilic surface: 48.014

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.