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MMsINC code: MMs00234026

Type: Ionized
Formula: C₁₁H₁₃N₂O₆S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])CO)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C11H14N2O6S/c1-7(15)12-8-2-4-9(5-3-8)20(18,19)13-10(6-14)11(16)17/h2-5,10,13-14H,6H2,1H3,(H,12,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7795 kcal/mol

Physical Properties
Molecular Weight: 301.299 g/mol	logS: -1.48606	SlogP: -1.9659	Reactive groups: 0

Topological Properties
Globularity: 0.0952566	Sterimol/B1: 3.51195	Sterimol/B2: 3.64818	Sterimol/B3: 4.17133
Sterimol/B4: 5.78621	Sterimol/L: 15.6491

Surface and Volume Properties
Accessible surface: 487.109	Positive charged surface: 250.741	Negative charged surface: 236.368	Volume: 249.375
Hydrophobic surface: 245.226	Hydrophilic surface: 241.883

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00234025
ASINEX-ZINC01248064