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MMsINC code: MMs01550872

Type: Ionized
Formula: C₁₅H₁₃N₂O₆S-

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)C)cc1)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C15H14N2O6S/c1-9(18)16-10-2-4-11(5-3-10)17-24(22,23)12-6-7-14(19)13(8-12)15(20)21/h2-8,17,19H,1H3,(H,16,18)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3663 kcal/mol

Physical Properties
Molecular Weight: 349.343 g/mol	logS: -3.12407	SlogP: 0.5149	Reactive groups: 0

Topological Properties
Globularity: 0.106006	Sterimol/B1: 3.33247	Sterimol/B2: 3.66107	Sterimol/B3: 3.78935
Sterimol/B4: 6.65076	Sterimol/L: 15.3357

Surface and Volume Properties
Accessible surface: 542.46	Positive charged surface: 261.773	Negative charged surface: 280.686	Volume: 288.5
Hydrophobic surface: 286.258	Hydrophilic surface: 256.202

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs01550871
ENAMINE-ZINC04660874