MMsINC Database Search


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MMsINC code: MMs01037358

Type: Neutral
Formula: C₂₂H₁₆O₄S

SMILES:

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

InChI:

InChI=1/C22H16O4S/c1-13-6-5-8-15(10-13)18-11-16(12-19-20(18)26-22(24)27-19)25-21(23)17-9-4-3-7-14(17)2/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.635 kcal/mol

Physical Properties
Molecular Weight: 376.432 g/mol	logS: -8.26155	SlogP: 5.79414	Reactive groups: 0

Topological Properties
Globularity: 0.0919387	Sterimol/B1: 2.08186	Sterimol/B2: 3.22642	Sterimol/B3: 4.72435
Sterimol/B4: 9.91874	Sterimol/L: 16.5697

Surface and Volume Properties
Accessible surface: 632.81	Positive charged surface: 326.436	Negative charged surface: 300.682	Volume: 347
Hydrophobic surface: 500.089	Hydrophilic surface: 132.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.