MMsINC Database Search


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

MMsINC code: MMs03717158

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1cc(OC)c(cc1)C(OC)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3926 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.95275	SlogP: 2.59102	Reactive groups: 0

Topological Properties
Globularity: 0.246509	Sterimol/B1: 2.24785	Sterimol/B2: 4.32908	Sterimol/B3: 6.07423
Sterimol/B4: 7.38032	Sterimol/L: 14.5252

Surface and Volume Properties
Accessible surface: 572.877	Positive charged surface: 379.525	Negative charged surface: 193.352	Volume: 296.625
Hydrophobic surface: 453.487	Hydrophilic surface: 119.39

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.