MMsINC Database Search


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

MMsINC code: MMs01525982

Type: Neutral
Formula: C₂₁H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCC(=O)NCc1ccccc1OC)=O

InChI:

InChI=1/C21H26N2O6S/c1-4-23(5-2)30(26,27)18-11-8-10-16(13-18)21(25)29-15-20(24)22-14-17-9-6-7-12-19(17)28-3/h6-13H,4-5,14-15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6253 kcal/mol

Physical Properties
Molecular Weight: 434.513 g/mol	logS: -4.32544	SlogP: 2.4653	Reactive groups: 0

Topological Properties
Globularity: 0.0355788	Sterimol/B1: 2.448	Sterimol/B2: 3.96976	Sterimol/B3: 4.09471
Sterimol/B4: 6.95347	Sterimol/L: 22.1993

Surface and Volume Properties
Accessible surface: 734.369	Positive charged surface: 471.413	Negative charged surface: 262.956	Volume: 402.75
Hydrophobic surface: 547.728	Hydrophilic surface: 186.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.