MMsINC Database Search


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

MMsINC code: MMs01430011

Type: Neutral
Formula: C₂₁H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)CCOc1ccc(OC)cc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C21H26N2O6S/c1-26-17-2-4-18(5-3-17)27-13-12-22-8-10-23(11-9-22)30(24,25)19-6-7-20-21(16-19)29-15-14-28-20/h2-7,16H,8-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.62 kcal/mol

Physical Properties
Molecular Weight: 434.513 g/mol	logS: -3.48987	SlogP: 1.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0589809	Sterimol/B1: 3.5657	Sterimol/B2: 4.07956	Sterimol/B3: 4.92029
Sterimol/B4: 7.2788	Sterimol/L: 20.6264

Surface and Volume Properties
Accessible surface: 702.151	Positive charged surface: 513.983	Negative charged surface: 188.168	Volume: 393.25
Hydrophobic surface: 605.985	Hydrophilic surface: 96.166

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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01430012
ENAMINE-ZINC03417766