MMsINC Database Search


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

MMsINC code: MMs00534667

Type: Neutral
Formula: C₁₅H₁₄O₅S

SMILES:

S(Oc1ccc(cc1OCC)C=O)(=O)(=O)c1ccccc1

InChI:

InChI=1/C15H14O5S/c1-2-19-15-10-12(11-16)8-9-14(15)20-21(17,18)13-6-4-3-5-7-13/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2374 kcal/mol

Physical Properties
Molecular Weight: 306.338 g/mol	logS: -3.86591	SlogP: 2.6655	Reactive groups: 1

Topological Properties
Globularity: 0.0683635	Sterimol/B1: 2.79223	Sterimol/B2: 3.0451	Sterimol/B3: 3.47703
Sterimol/B4: 8.77571	Sterimol/L: 14.1965

Surface and Volume Properties
Accessible surface: 507.184	Positive charged surface: 282.577	Negative charged surface: 224.606	Volume: 269.875
Hydrophobic surface: 354.096	Hydrophilic surface: 153.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.