MMsINC Database Search


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

MMsINC code: MMs00526780

Type: Neutral
Formula: C₁₄H₁₉NO₅S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H19NO5S/c1-10-8-15(9-11(2)20-10)21(16,17)12-3-4-13-14(7-12)19-6-5-18-13/h3-4,7,10-11H,5-6,8-9H2,1-2H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8733 kcal/mol

Physical Properties
Molecular Weight: 313.374 g/mol	logS: -2.49394	SlogP: 1.2557	Reactive groups: 0

Topological Properties
Globularity: 0.0790803	Sterimol/B1: 2.25935	Sterimol/B2: 3.1723	Sterimol/B3: 4.80799
Sterimol/B4: 7.241	Sterimol/L: 15.1066

Surface and Volume Properties
Accessible surface: 528.489	Positive charged surface: 364.47	Negative charged surface: 164.019	Volume: 279.375
Hydrophobic surface: 401.528	Hydrophilic surface: 126.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.