MMsINC Database Search


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

MMsINC code: MMs03003386

Type: Neutral
Formula: C₁₃H₁₄O₂S

SMILES:

s1cccc1C=C1C(=O)CC(CC1=O)(C)C

InChI:

InChI=1/C13H14O2S/c1-13(2)7-11(14)10(12(15)8-13)6-9-4-3-5-16-9/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5629 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -3.48811	SlogP: 3.0897	Reactive groups: 1

Topological Properties
Globularity: 0.111474	Sterimol/B1: 2.16671	Sterimol/B2: 3.84049	Sterimol/B3: 4.24238
Sterimol/B4: 5.01657	Sterimol/L: 13.023

Surface and Volume Properties
Accessible surface: 426.769	Positive charged surface: 232.764	Negative charged surface: 194.005	Volume: 223.125
Hydrophobic surface: 341.081	Hydrophilic surface: 85.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.