MMsINC Database Search


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

MMsINC code: MMs02635079

Type: Ionized
Formula: C₁₅H₁₁O₅S-

SMILES:

S(=O)(=O)(c1ccccc1C(=O)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12O5S/c1-10(16)11-6-2-4-8-13(11)21(19,20)14-9-5-3-7-12(14)15(17)18/h2-9H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6198 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -3.89155	SlogP: 1.0855	Reactive groups: 0

Topological Properties
Globularity: 0.232925	Sterimol/B1: 2.50516	Sterimol/B2: 4.15463	Sterimol/B3: 4.83482
Sterimol/B4: 7.13177	Sterimol/L: 12.7585

Surface and Volume Properties
Accessible surface: 453.747	Positive charged surface: 203.189	Negative charged surface: 250.558	Volume: 261.125
Hydrophobic surface: 319.582	Hydrophilic surface: 134.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02635078
PUBCHEM-ZINC00136351