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MMsINC code: MMs03219588

Type: Ionized
Formula: C₈H₁₁NO₆S-2

SMILES:

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

InChI:

InChI=1/C8H13NO6S/c1-5(10)9-6(8(13)14)4-16(15)3-2-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t6-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9881 kcal/mol

Physical Properties
Molecular Weight: 249.243 g/mol	logS: -0.42562	SlogP: -3.8703	Reactive groups: 0

Topological Properties
Globularity: 0.0724433	Sterimol/B1: 2.42042	Sterimol/B2: 2.80821	Sterimol/B3: 3.83299
Sterimol/B4: 7.3264	Sterimol/L: 13.5869

Surface and Volume Properties
Accessible surface: 437.097	Positive charged surface: 224.552	Negative charged surface: 212.545	Volume: 205.5
Hydrophobic surface: 189.377	Hydrophilic surface: 247.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03219587
PUBCHEM-ZINC05167355