PUBCHEM-ZINC02555618

MMsINC code: MMs02900407

• Type: Ionized
• Formula: C₄H₈NO₄S-
• SMILES: S(=O)([O-])CCC([NH3+])C(=O)[O-]
• InChI: InChI=1/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=4.61746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.177 g/mol
• logS: 0.04288
• SlogP: -3.384
• Reactive groups: 0

Topological Properties

• Globularity: 0.108793
• Sterimol/B1: 2.58021
• Sterimol/B2: 3.19553
• Sterimol/B3: 3.53837
• Sterimol/B4: 3.80675
• Sterimol/L: 10.6732

Surface and Volume Properties

• Accessible surface: 322.746
• Positive charged surface: 176.137
• Negative charged surface: 146.608
• Volume: 129.125
• Hydrophobic surface: 104.147
• Hydrophilic surface: 218.599

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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