MMsINC Database Search


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

MMsINC code: MMs00163193

Type: Neutral
Formula: C₁₆H₂₁NO₆S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C16H21NO6S/c1-2-21-16(18)12-5-7-17(8-6-12)24(19,20)13-3-4-14-15(11-13)23-10-9-22-14/h3-4,11-12H,2,5-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5484 kcal/mol

Physical Properties
Molecular Weight: 355.411 g/mol	logS: -2.59228	SlogP: 1.4216	Reactive groups: 0

Topological Properties
Globularity: 0.056349	Sterimol/B1: 2.54713	Sterimol/B2: 3.72985	Sterimol/B3: 4.77671
Sterimol/B4: 5.71204	Sterimol/L: 19.198

Surface and Volume Properties
Accessible surface: 590.378	Positive charged surface: 414.815	Negative charged surface: 175.564	Volume: 314.5
Hydrophobic surface: 461.522	Hydrophilic surface: 128.856

Pharmacophoric Properties
Hydrogen bond donors: 0	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.