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MMsINC code: MMs02491068

Type: Neutral
Formula: C₆H₁₁NO₄S

SMILES:

S1CC(NC1C(O)CO)C(O)=O

InChI:

InChI=1/C6H11NO4S/c8-1-4(9)5-7-3(2-12-5)6(10)11/h3-5,7-9H,1-2H2,(H,10,11)/t3-,4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4559 kcal/mol

Physical Properties
Molecular Weight: 193.223 g/mol	logS: 0.03031	SlogP: -1.5447	Reactive groups: 0

Topological Properties
Globularity: 0.0861157	Sterimol/B1: 2.44688	Sterimol/B2: 2.71039	Sterimol/B3: 3.17563
Sterimol/B4: 5.05359	Sterimol/L: 12.4552

Surface and Volume Properties
Accessible surface: 368.724	Positive charged surface: 243.533	Negative charged surface: 125.191	Volume: 160.5
Hydrophobic surface: 123.983	Hydrophilic surface: 244.741

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Ions/Tautomers related molecules

MMs02491069
NCID-ZINC05725712