PUBCHEM-ZINC05828917

MMsINC code: MMs03404268

• Type: Ionized
• Formula: C₆H₉NO₄S-2
• SMILES: [S-]CC[NH+](CC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)/p-2

Potential Energy
Epot(MMFF94)=51.9528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.207 g/mol
• logS: -1.09888
• SlogP: -5.082
• Reactive groups: 0

Topological Properties

• Globularity: 0.290942
• Sterimol/B1: 2.54074
• Sterimol/B2: 3.98615
• Sterimol/B3: 4.50701
• Sterimol/B4: 5.55142
• Sterimol/L: 10.1471

Surface and Volume Properties

• Accessible surface: 368.683
• Positive charged surface: 154.037
• Negative charged surface: 214.646
• Volume: 163
• Hydrophobic surface: 106.628
• Hydrophilic surface: 262.055

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 5
• Basic groups: 1
• 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