MMsINC Database Search


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MMsINC code: MMs01231111

Type: Ionized
Formula: C₁₀H₁₂NO₆S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])c1cc(OC)c(OC)cc1

InChI:

InChI=1/C10H13NO6S/c1-16-8-4-3-7(5-9(8)17-2)18(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0614 kcal/mol

Physical Properties
Molecular Weight: 274.273 g/mol	logS: -1.57991	SlogP: -1.268	Reactive groups: 0

Topological Properties
Globularity: 0.1014	Sterimol/B1: 2.96992	Sterimol/B2: 2.97759	Sterimol/B3: 4.68505
Sterimol/B4: 6.78627	Sterimol/L: 14.1686

Surface and Volume Properties
Accessible surface: 472.236	Positive charged surface: 291.177	Negative charged surface: 181.059	Volume: 227.875
Hydrophobic surface: 288.561	Hydrophilic surface: 183.675

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:

MMs01231110
ENAMINE-ZINC00470548