MMsINC Database Search


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MMsINC code: MMs01993072

Type: Ionized
Formula: C₁₆H₁₆NO₆S-

SMILES:

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

InChI:

InChI=1/C16H17NO6S/c1-10-4-6-12(9-13(10)16(18)19)24(20,21)17-14-8-11(22-2)5-7-15(14)23-3/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)=57.1347 kcal/mol

Physical Properties
Molecular Weight: 350.371 g/mol	logS: -3.85125	SlogP: 1.17652	Reactive groups: 0

Topological Properties
Globularity: 0.290674	Sterimol/B1: 3.31439	Sterimol/B2: 4.57435	Sterimol/B3: 5.24446
Sterimol/B4: 7.53634	Sterimol/L: 13.3623

Surface and Volume Properties
Accessible surface: 514.378	Positive charged surface: 311.851	Negative charged surface: 202.527	Volume: 304.5
Hydrophobic surface: 356.351	Hydrophilic surface: 158.027

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

MMs01993071
IFLAB-ZINC02685030