MMsINC Database Search


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

MMsINC code: MMs03463827

Type: Neutral
Formula: C₂₂H₂₀O₆S

SMILES:

S(C=1C(OC(=CC=1O)c1ccc(OCC(O)=O)cc1)=O)c1ccccc1C(C)C

InChI:

InChI=1/C22H20O6S/c1-13(2)16-5-3-4-6-19(16)29-21-17(23)11-18(28-22(21)26)14-7-9-15(10-8-14)27-12-20(24)25/h3-11,13,23H,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.71 kcal/mol

Physical Properties
Molecular Weight: 412.462 g/mol	logS: -7.10535	SlogP: 4.733	Reactive groups: 0

Topological Properties
Globularity: 0.0391743	Sterimol/B1: 3.29056	Sterimol/B2: 3.2997	Sterimol/B3: 4.18717
Sterimol/B4: 5.83463	Sterimol/L: 21.3954

Surface and Volume Properties
Accessible surface: 675.456	Positive charged surface: 380.416	Negative charged surface: 295.04	Volume: 373.375
Hydrophobic surface: 417.693	Hydrophilic surface: 257.763

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03463828
PUBCHEM-ZINC05963439