MMsINC Database Search


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MMsINC code: MMs01037366

Type: Neutral
Formula: C₂₂H₁₆O₅S

SMILES:

S1c2c(OC1=O)c(cc(OC(=O)c1ccccc1C)c2)-c1cc(OC)ccc1

InChI:

InChI=1/C22H16O5S/c1-13-6-3-4-9-17(13)21(23)26-16-11-18(14-7-5-8-15(10-14)25-2)20-19(12-16)28-22(24)27-20/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.425 kcal/mol

Physical Properties
Molecular Weight: 392.431 g/mol	logS: -7.83801	SlogP: 5.49432	Reactive groups: 0

Topological Properties
Globularity: 0.0859735	Sterimol/B1: 2.3197	Sterimol/B2: 5.94026	Sterimol/B3: 5.98755
Sterimol/B4: 6.77666	Sterimol/L: 17.1804

Surface and Volume Properties
Accessible surface: 650.266	Positive charged surface: 360.233	Negative charged surface: 285.728	Volume: 353.125
Hydrophobic surface: 506.446	Hydrophilic surface: 143.82

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.