MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01037298

Type: Neutral
Formula: C₂₂H₁₆O₅S

SMILES:

S1c2c(OC1=O)c(cc(OC(=O)COc1ccccc1C)c2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.865 kcal/mol

Physical Properties
Molecular Weight: 392.431 g/mol	logS: -7.551	SlogP: 5.25092	Reactive groups: 0

Topological Properties
Globularity: 0.0764716	Sterimol/B1: 2.35245	Sterimol/B2: 5.36562	Sterimol/B3: 5.76249
Sterimol/B4: 6.09629	Sterimol/L: 18.2268

Surface and Volume Properties
Accessible surface: 660.244	Positive charged surface: 339.157	Negative charged surface: 316.465	Volume: 354
Hydrophobic surface: 505.163	Hydrophilic surface: 155.081

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.