MMsINC Database Search


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

MMsINC code: MMs02645413

Type: Neutral
Formula: C₁₅H₁₄O₄S

SMILES:

s1cccc1C(OCC(=O)c1ccc(OCC)cc1)=O

InChI:

InChI=1/C15H14O4S/c1-2-18-12-7-5-11(6-8-12)13(16)10-19-15(17)14-4-3-9-20-14/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0418 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -4.05012	SlogP: 3.1865	Reactive groups: 0

Topological Properties
Globularity: 0.00583328	Sterimol/B1: 2.3746	Sterimol/B2: 2.37765	Sterimol/B3: 2.96156
Sterimol/B4: 5.35242	Sterimol/L: 18.8769

Surface and Volume Properties
Accessible surface: 545.963	Positive charged surface: 289.118	Negative charged surface: 256.845	Volume: 268.625
Hydrophobic surface: 437.063	Hydrophilic surface: 108.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.