MMsINC Database Search


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

MMsINC code: MMs00578238

Type: Neutral
Formula: C₁₉H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCOC(C1C)c1ccccc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H23NO5S/c1-14-19(15-7-5-4-6-8-15)25-12-11-20(14)26(21,22)16-9-10-17(23-2)18(13-16)24-3/h4-10,13-14,19H,11-12H2,1-3H3/t14-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.784 kcal/mol

Physical Properties
Molecular Weight: 377.461 g/mol	logS: -3.78579	SlogP: 2.95	Reactive groups: 0

Topological Properties
Globularity: 0.115713	Sterimol/B1: 3.33164	Sterimol/B2: 5.5161	Sterimol/B3: 5.73122
Sterimol/B4: 5.82151	Sterimol/L: 16.5467

Surface and Volume Properties
Accessible surface: 602.125	Positive charged surface: 407.684	Negative charged surface: 194.441	Volume: 345.5
Hydrophobic surface: 509.216	Hydrophilic surface: 92.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.