MMsINC Database Search


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

MMsINC code: MMs02943895

Type: Neutral
Formula: C₂₀H₂₅NO₇S

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1cc(C)c(OCC(OC)=O)cc1

InChI:

InChI=1/C20H25NO7S/c1-14-11-16(6-8-17(14)28-13-20(22)27-4)29(23,24)21-10-9-15-5-7-18(25-2)19(12-15)26-3/h5-8,11-12,21H,9-10,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4149 kcal/mol

Physical Properties
Molecular Weight: 423.486 g/mol	logS: -3.77201	SlogP: 2.08499	Reactive groups: 1

Topological Properties
Globularity: 0.109981	Sterimol/B1: 3.49081	Sterimol/B2: 4.53151	Sterimol/B3: 5.7917
Sterimol/B4: 8.77699	Sterimol/L: 18.3663

Surface and Volume Properties
Accessible surface: 737.828	Positive charged surface: 519.369	Negative charged surface: 218.459	Volume: 386
Hydrophobic surface: 588.233	Hydrophilic surface: 149.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: no related molecules available.