MMsINC Database Search


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MMsINC code: MMs01993070

Type: Ionized
Formula: C₁₆H₁₆NO₇S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2629 kcal/mol

Physical Properties
Molecular Weight: 366.37 g/mol	logS: -3.42771	SlogP: 0.8767	Reactive groups: 0

Topological Properties
Globularity: 0.26796	Sterimol/B1: 3.26104	Sterimol/B2: 4.57249	Sterimol/B3: 5.49723
Sterimol/B4: 7.19136	Sterimol/L: 13.8067

Surface and Volume Properties
Accessible surface: 524.514	Positive charged surface: 339.851	Negative charged surface: 184.664	Volume: 314.125
Hydrophobic surface: 357.364	Hydrophilic surface: 167.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	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:

Parent related molecule:

MMs01993069
IFLAB-ZINC02685027