MMsINC Database Search


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

MMsINC code: MMs00222121

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(S(=O)(=O)NCC2OCCc3c2cccc3)cc1

InChI:

InChI=1/C20H24N2O6S2/c23-29(24,21-15-20-19-4-2-1-3-16(19)9-12-28-20)17-5-7-18(8-6-17)30(25,26)22-10-13-27-14-11-22/h1-8,20-21H,9-15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5848 kcal/mol

Physical Properties
Molecular Weight: 452.552 g/mol	logS: -3.52231	SlogP: 1.39527	Reactive groups: 0

Topological Properties
Globularity: 0.0763196	Sterimol/B1: 2.46167	Sterimol/B2: 4.22709	Sterimol/B3: 5.12957
Sterimol/B4: 8.28191	Sterimol/L: 18.0396

Surface and Volume Properties
Accessible surface: 691.187	Positive charged surface: 425.827	Negative charged surface: 265.36	Volume: 386.75
Hydrophobic surface: 538.11	Hydrophilic surface: 153.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.