MMsINC Database Search


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

MMsINC code: MMs00846168

Type: Neutral
Formula: C₁₆H₁₉NO₅S

SMILES:

S(=O)(=O)(NCc1ccccc1OC)c1cc(OC)ccc1OC

InChI:

InChI=1/C16H19NO5S/c1-20-13-8-9-15(22-3)16(10-13)23(18,19)17-11-12-6-4-5-7-14(12)21-2/h4-10,17H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7327 kcal/mol

Physical Properties
Molecular Weight: 337.396 g/mol	logS: -3.1419	SlogP: 2.4573	Reactive groups: 0

Topological Properties
Globularity: 0.143902	Sterimol/B1: 3.52378	Sterimol/B2: 4.22754	Sterimol/B3: 5.13981
Sterimol/B4: 6.1512	Sterimol/L: 16.0929

Surface and Volume Properties
Accessible surface: 573.296	Positive charged surface: 387.702	Negative charged surface: 185.594	Volume: 306
Hydrophobic surface: 481.559	Hydrophilic surface: 91.737

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.