MMsINC Database Search


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

MMsINC code: MMs00845143

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H17NO5S/c1-3-22-14-8-10-15(11-9-14)23(19,20)17-13-6-4-12(5-7-13)16(18)21-2/h4-11,17H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.246 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.80604	SlogP: 2.6727	Reactive groups: 0

Topological Properties
Globularity: 0.0685236	Sterimol/B1: 2.36191	Sterimol/B2: 3.50852	Sterimol/B3: 3.65277
Sterimol/B4: 8.72039	Sterimol/L: 16.9279

Surface and Volume Properties
Accessible surface: 576.131	Positive charged surface: 367.728	Negative charged surface: 208.403	Volume: 301.875
Hydrophobic surface: 422.983	Hydrophilic surface: 153.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.