MMsINC Database Search


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MMsINC code: MMs00529652

Type: Neutral
Formula: C₂₀H₁₈O₄S

SMILES:

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

InChI:

InChI=1/C20H18O4S/c1-16-7-13-20(14-8-16)25(21,22)24-19-11-9-18(10-12-19)23-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3719 kcal/mol

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -5.77441	SlogP: 4.60812	Reactive groups: 0

Topological Properties
Globularity: 0.0538501	Sterimol/B1: 2.0619	Sterimol/B2: 3.35627	Sterimol/B3: 3.7444
Sterimol/B4: 9.05356	Sterimol/L: 17.1111

Surface and Volume Properties
Accessible surface: 611.854	Positive charged surface: 317.632	Negative charged surface: 294.221	Volume: 330.625
Hydrophobic surface: 531.983	Hydrophilic surface: 79.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.