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MMsINC code: MMs03505869

Type: Ionized
Formula: C₉H₁₃NO₅S-2

SMILES:

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

InChI:

InChI=1/C9H15NO5S/c1-5(3-8(12)13)16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t5-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0432 kcal/mol

Physical Properties
Molecular Weight: 247.271 g/mol	logS: -1.48406	SlogP: -2.4973	Reactive groups: 0

Topological Properties
Globularity: 0.131075	Sterimol/B1: 2.31962	Sterimol/B2: 3.85495	Sterimol/B3: 5.33856
Sterimol/B4: 5.44796	Sterimol/L: 12.6481

Surface and Volume Properties
Accessible surface: 460.607	Positive charged surface: 229.093	Negative charged surface: 231.514	Volume: 214.875
Hydrophobic surface: 200.99	Hydrophilic surface: 259.617

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

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:

MMs03505868
PUBCHEM-ZINC06036103