MMsINC Database Search


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

MMsINC code: MMs00252588

Type: Neutral
Formula: C₁₉H₂₂N₂O₇S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4188 kcal/mol

Physical Properties
Molecular Weight: 454.524 g/mol	logS: -3.45516	SlogP: 1.1616	Reactive groups: 0

Topological Properties
Globularity: 0.0408425	Sterimol/B1: 3.15499	Sterimol/B2: 3.40744	Sterimol/B3: 5.25944
Sterimol/B4: 5.30399	Sterimol/L: 21.6227

Surface and Volume Properties
Accessible surface: 673.794	Positive charged surface: 444.794	Negative charged surface: 229	Volume: 380.875
Hydrophobic surface: 538.236	Hydrophilic surface: 135.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.