MMsINC Database Search


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

MMsINC code: MMs00238822

Type: Neutral
Formula: C₂₁H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)c1ccc(OC)cc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C21H23NO6S/c1-26-17-4-2-15(3-5-17)21(23)16-8-10-22(11-9-16)29(24,25)18-6-7-19-20(14-18)28-13-12-27-19/h2-7,14,16H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4985 kcal/mol

Physical Properties
Molecular Weight: 417.482 g/mol	logS: -4.00653	SlogP: 2.75	Reactive groups: 0

Topological Properties
Globularity: 0.0639816	Sterimol/B1: 2.04328	Sterimol/B2: 4.08708	Sterimol/B3: 4.24677
Sterimol/B4: 8.01715	Sterimol/L: 19.4438

Surface and Volume Properties
Accessible surface: 663.338	Positive charged surface: 449.826	Negative charged surface: 213.512	Volume: 372.125
Hydrophobic surface: 552.831	Hydrophilic surface: 110.507

Pharmacophoric Properties
Hydrogen bond donors: 0	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.