MMsINC Database Search


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

MMsINC code: MMs00167375

Type: Neutral
Formula: C₁₇H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)C(=O)NCc1occc1

InChI:

InChI=1/C17H20N2O6S/c1-23-15-5-4-13(17(20)18-12-14-3-2-8-25-14)11-16(15)26(21,22)19-6-9-24-10-7-19/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6424 kcal/mol

Physical Properties
Molecular Weight: 380.421 g/mol	logS: -3.3059	SlogP: 1.5055	Reactive groups: 0

Topological Properties
Globularity: 0.0516204	Sterimol/B1: 2.02219	Sterimol/B2: 3.53433	Sterimol/B3: 4.20705
Sterimol/B4: 7.96295	Sterimol/L: 18.0663

Surface and Volume Properties
Accessible surface: 616.721	Positive charged surface: 395.446	Negative charged surface: 221.275	Volume: 332.5
Hydrophobic surface: 486.556	Hydrophilic surface: 130.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.