PUBCHEM-ZINC05178919

MMsINC code: MMs03221100

• Type: Ionized
• Formula: C₅H₇NO₄S-2
• SMILES: [S-]CC([NH2+]CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C5H9NO4S/c7-4(8)1-6-3(2-11)5(9)10/h3,6,11H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1

Potential Energy
Epot(MMFF94)=37.2563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.18 g/mol
• logS: -0.96793
• SlogP: -5.0349
• Reactive groups: 0

Topological Properties

• Globularity: 0.179116
• Sterimol/B1: 3.00448
• Sterimol/B2: 3.22203
• Sterimol/B3: 4.04905
• Sterimol/B4: 4.84542
• Sterimol/L: 10.1837

Surface and Volume Properties

• Accessible surface: 339.338
• Positive charged surface: 129.494
• Negative charged surface: 209.844
• Volume: 143.875
• Hydrophobic surface: 83.4487
• Hydrophilic surface: 255.8893

Pharmacophoric Properties

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