MMsINC Database Search


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MMsINC code: MMs00322505

Type: Neutral
Formula: C₂₀H₁₈O₅S

SMILES:

S(Oc1ccc(OCc2ccccc2)cc1)(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H18O5S/c1-23-17-11-13-20(14-12-17)26(21,22)25-19-9-7-18(8-10-19)24-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.975 kcal/mol

Physical Properties
Molecular Weight: 370.425 g/mol	logS: -5.35087	SlogP: 4.3083	Reactive groups: 0

Topological Properties
Globularity: 0.0548496	Sterimol/B1: 2.47439	Sterimol/B2: 3.52514	Sterimol/B3: 3.59433
Sterimol/B4: 9.74403	Sterimol/L: 17.0783

Surface and Volume Properties
Accessible surface: 619.116	Positive charged surface: 351.322	Negative charged surface: 267.794	Volume: 338.375
Hydrophobic surface: 528.489	Hydrophilic surface: 90.627

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

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Ions/Tautomers related molecules: no related molecules available.