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MMsINC code: MMs01403797

Type: Ionized
Formula: C₁₂H₁₄NO₆S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])C)c1cc2OCCCOc2cc1

InChI:

InChI=1/C12H15NO6S/c1-8(12(14)15)13-20(16,17)9-3-4-10-11(7-9)19-6-2-5-18-10/h3-4,7-8,13H,2,5-6H2,1H3,(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2948 kcal/mol

Physical Properties
Molecular Weight: 300.311 g/mol	logS: -2.25773	SlogP: -0.7354	Reactive groups: 0

Topological Properties
Globularity: 0.103597	Sterimol/B1: 2.15129	Sterimol/B2: 2.9779	Sterimol/B3: 5.5647
Sterimol/B4: 5.80178	Sterimol/L: 14.2112

Surface and Volume Properties
Accessible surface: 481.182	Positive charged surface: 272.548	Negative charged surface: 208.634	Volume: 250
Hydrophobic surface: 286.397	Hydrophilic surface: 194.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01403796
ENAMINE-ZINC03374951