MMsINC Database Search


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

MMsINC code: MMs01507009

Type: Neutral
Formula: C₂₂H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCCOc1ccccc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C22H26N2O6S/c25-22(7-4-14-28-18-5-2-1-3-6-18)23-10-12-24(13-11-23)31(26,27)19-8-9-20-21(17-19)30-16-15-29-20/h1-3,5-6,8-9,17H,4,7,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4409 kcal/mol

Physical Properties
Molecular Weight: 446.524 g/mol	logS: -3.69187	SlogP: 2.1499	Reactive groups: 0

Topological Properties
Globularity: 0.0584432	Sterimol/B1: 2.81295	Sterimol/B2: 4.22249	Sterimol/B3: 4.53842
Sterimol/B4: 7.3122	Sterimol/L: 22.3015

Surface and Volume Properties
Accessible surface: 733.613	Positive charged surface: 494.825	Negative charged surface: 238.788	Volume: 403.875
Hydrophobic surface: 622.694	Hydrophilic surface: 110.919

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.