MMsINC Database Search


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MMsINC code: MMs01037360

Type: Neutral
Formula: C₂₂H₁₆O₅S

SMILES:

S1c2c(OC1=O)c(cc(OC(=O)COc1ccccc1)c2)-c1cc(ccc1)C

InChI:

InChI=1/C22H16O5S/c1-14-6-5-7-15(10-14)18-11-17(12-19-21(18)27-22(24)28-19)26-20(23)13-25-16-8-3-2-4-9-16/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.584 kcal/mol

Physical Properties
Molecular Weight: 392.431 g/mol	logS: -7.86445	SlogP: 5.25092	Reactive groups: 0

Topological Properties
Globularity: 0.0503884	Sterimol/B1: 2.1736	Sterimol/B2: 2.50906	Sterimol/B3: 4.81944
Sterimol/B4: 9.95781	Sterimol/L: 18.8781

Surface and Volume Properties
Accessible surface: 662.886	Positive charged surface: 340.997	Negative charged surface: 316.848	Volume: 355.375
Hydrophobic surface: 502.524	Hydrophilic surface: 160.362

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.