MMsINC Database Search


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MMsINC code: MMs02911211

Type: Neutral
Formula: C₂₃H₁₈O₅S

SMILES:

S1c2c(OC1=O)ccc(OC(=O)COc1ccc(cc1)C)c2-c1ccc(cc1)C

InChI:

InChI=1/C23H18O5S/c1-14-3-7-16(8-4-14)21-18(11-12-19-22(21)29-23(25)28-19)27-20(24)13-26-17-9-5-15(2)6-10-17/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.956 kcal/mol

Physical Properties
Molecular Weight: 406.458 g/mol	logS: -8.33837	SlogP: 5.55934	Reactive groups: 0

Topological Properties
Globularity: 0.0761905	Sterimol/B1: 2.24807	Sterimol/B2: 3.74785	Sterimol/B3: 4.13936
Sterimol/B4: 10.1944	Sterimol/L: 19.3662

Surface and Volume Properties
Accessible surface: 679.568	Positive charged surface: 369.387	Negative charged surface: 309.606	Volume: 371.75
Hydrophobic surface: 533.245	Hydrophilic surface: 146.323

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.