MMsINC Database Search


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

MMsINC code: MMs01993069

Type: Neutral
Formula: C₁₆H₁₇NO₇S

SMILES:

S(=O)(=O)(Nc1cc(OC)ccc1OC)c1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C16H17NO7S/c1-22-10-4-6-15(24-3)13(8-10)17-25(20,21)11-5-7-14(23-2)12(9-11)16(18)19/h4-9,17H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4232 kcal/mol

Physical Properties
Molecular Weight: 367.378 g/mol	logS: -3.16726	SlogP: 2.2114	Reactive groups: 0

Topological Properties
Globularity: 0.251686	Sterimol/B1: 2.58256	Sterimol/B2: 3.76362	Sterimol/B3: 5.52278
Sterimol/B4: 9.01491	Sterimol/L: 13.6088

Surface and Volume Properties
Accessible surface: 568.784	Positive charged surface: 396.488	Negative charged surface: 172.296	Volume: 311.375
Hydrophobic surface: 392.562	Hydrophilic surface: 176.222

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs01993070
IFLAB-ZINC02685027